REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1e7p_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKVQYCDSLV IGGGLAGLRA AVATQQKGLS TIVLSLIPVK RSHSAAAQGG DATA SEQUENCE MQASLGNSKM SDGDNEDLHF MDTVKGSDWG CDQKVARMFV NTAPKAIREL DATA SEQUENCE AAWGVPWTRI HKGDRMAIIN AQKTTITEED FRHGLIHSRD FGGTKKWRTC DATA SEQUENCE YTADATGHTM LFAVANECLK LGVSIQDRKE AIALIHQDGK CYGAVVRDLV DATA SEQUENCE TGDIIAYVAK GTLIATGGYG RIYKNTTNAV VCEGTGTAIA LETGIAQLGN DATA SEQUENCE MEAVQFHPTP LFPSGILLTE GCRGDGGILR DVDGHRFMPD YEPEKKELAS DATA SEQUENCE RDVVSRRMIE HIRKGKGVQS PYGQHLWLDI SILGRKHIET NLRDVQEICE DATA SEQUENCE YFAGIDPAEK WAPVLPMQHY SMGGIRTDYR GEAKLKGLFS AGEAACWDMH DATA SEQUENCE GFNRLGGNSV SEAVVAGMIV GEYFAEHCAN TQVDLETKTL EKFVKGQEAY DATA SEQUENCE MKSLVESKGT EDVFKIKNRM KDVMDDNVGI FRDGPHLEKA VKELEELYKK DATA SEQUENCE SKNVGIKNKR LHANPELEEA YRVPMMLKVA LCVAKGALDR TESRGAHNRE DATA SEQUENCE DYPKRDDINW LNRTLASWPN PEQTLPTLEY EALDVNEMEI APGYRGYGAK DATA SEQUENCE GNYIENPLSV KRQEEIDKIQ SELEAAGKDR HAIQEALMPY ELPAKYKARN DATA SEQUENCE ERLGD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.294 176.300 -0.010 0.000 1.140 1 M CA 0.000 55.300 55.300 0.000 0.000 0.988 1 M CB 0.000 32.604 32.600 0.006 0.000 1.302 2 K N 3.172 123.564 120.400 -0.013 0.000 2.263 2 K HA 0.752 5.071 4.320 -0.002 0.000 0.272 2 K C -1.759 174.806 176.600 -0.058 0.000 1.033 2 K CA -0.324 55.943 56.287 -0.034 0.000 0.884 2 K CB 1.567 34.051 32.500 -0.027 0.000 1.107 2 K HN 0.477 nan 8.250 nan 0.000 0.460 3 V N 3.942 123.807 119.914 -0.080 0.000 2.709 3 V HA 0.400 4.519 4.120 -0.002 0.000 0.308 3 V C -0.911 175.086 176.094 -0.163 0.000 1.062 3 V CA -0.860 61.374 62.300 -0.110 0.000 0.901 3 V CB 1.945 33.737 31.823 -0.051 0.000 1.003 3 V HN 0.712 nan 8.190 nan 0.000 0.425 4 Q N 2.295 121.921 119.800 -0.290 0.000 2.304 4 Q HA 0.521 4.860 4.340 -0.002 0.000 0.270 4 Q C -2.004 173.904 176.000 -0.152 0.000 1.035 4 Q CA -0.617 55.013 55.803 -0.289 0.000 0.781 4 Q CB 2.651 31.055 28.738 -0.556 0.000 1.261 4 Q HN 0.779 nan 8.270 nan 0.000 0.444 5 Y N 2.674 122.893 120.300 -0.135 0.000 2.496 5 Y HA 0.701 5.250 4.550 -0.002 0.000 0.331 5 Y C -0.731 175.153 175.900 -0.027 0.000 1.140 5 Y CA -0.480 57.579 58.100 -0.067 0.000 1.166 5 Y CB 1.196 39.618 38.460 -0.063 0.000 1.249 5 Y HN 0.844 nan 8.280 nan 0.000 0.479 6 C N 2.641 121.315 119.300 -1.043 0.000 3.284 6 C HA 0.324 4.783 4.460 -0.002 0.000 0.338 6 C C 0.258 174.667 174.990 -0.968 0.000 1.237 6 C CA -0.883 57.710 59.018 -0.708 0.000 1.276 6 C CB 1.259 28.850 27.740 -0.248 0.000 1.601 6 C HN 0.874 nan 8.230 nan 0.000 0.494 7 D N 1.468 121.575 120.400 -0.489 0.000 2.178 7 D HA 0.030 4.669 4.640 -0.002 0.000 0.201 7 D C 0.972 177.099 176.300 -0.288 0.000 0.980 7 D CA 2.190 56.005 54.000 -0.307 0.000 0.842 7 D CB 0.154 40.873 40.800 -0.135 0.000 0.948 7 D HN 1.019 nan 8.370 nan 0.000 0.472 8 S N -0.460 115.096 115.700 -0.239 0.000 2.680 8 S HA 0.348 4.817 4.470 -0.002 0.000 0.262 8 S C -0.523 174.076 174.600 -0.002 0.000 1.138 8 S CA -0.954 57.140 58.200 -0.176 0.000 1.072 8 S CB 0.902 63.900 63.200 -0.337 0.000 1.097 8 S HN 0.086 nan 8.310 nan 0.000 0.468 9 L N 2.674 123.937 121.223 0.066 0.000 2.475 9 L HA 0.668 5.007 4.340 -0.002 0.000 0.250 9 L C -0.758 176.188 176.870 0.128 0.000 1.224 9 L CA -0.468 54.419 54.840 0.077 0.000 0.821 9 L CB 1.083 43.187 42.059 0.075 0.000 1.141 9 L HN 0.680 nan 8.230 nan 0.000 0.494 10 V N 3.598 123.530 119.914 0.031 0.000 2.881 10 V HA 0.166 4.285 4.120 -0.002 0.000 0.254 10 V C -0.098 175.961 176.094 -0.059 0.000 0.880 10 V CA -0.408 61.883 62.300 -0.014 0.000 0.926 10 V CB 1.022 32.841 31.823 -0.006 0.000 1.033 10 V HN 0.479 nan 8.190 nan 0.000 0.501 11 I N 4.061 124.592 120.570 -0.066 0.000 2.593 11 I HA 0.451 4.620 4.170 -0.002 0.000 0.304 11 I C 1.050 177.124 176.117 -0.071 0.000 1.176 11 I CA 0.865 62.119 61.300 -0.076 0.000 1.533 11 I CB 0.079 38.043 38.000 -0.061 0.000 1.492 11 I HN 0.762 nan 8.210 nan 0.000 0.704 12 G N 3.663 112.421 108.800 -0.070 0.000 2.492 12 G HA2 0.006 3.965 3.960 -0.002 0.000 0.283 12 G HA3 0.006 3.965 3.960 -0.002 0.000 0.283 12 G C 0.205 175.072 174.900 -0.055 0.000 1.274 12 G CA -0.586 44.479 45.100 -0.058 0.000 1.215 12 G HN 0.772 nan 8.290 nan 0.000 0.598 13 G N 0.607 109.375 108.800 -0.053 0.000 3.375 13 G HA2 0.515 4.474 3.960 -0.002 0.000 0.247 13 G HA3 0.515 4.474 3.960 -0.002 0.000 0.247 13 G C 1.223 176.099 174.900 -0.041 0.000 1.343 13 G CA 1.044 46.114 45.100 -0.051 0.000 1.368 13 G HN 1.145 nan 8.290 nan 0.000 0.549 14 G N -0.205 108.577 108.800 -0.031 0.000 2.421 14 G HA2 0.080 4.039 3.960 -0.002 0.000 0.238 14 G HA3 0.080 4.039 3.960 -0.002 0.000 0.238 14 G C 1.095 175.988 174.900 -0.011 0.000 1.544 14 G CA -0.135 44.957 45.100 -0.013 0.000 1.044 14 G HN 0.284 nan 8.290 nan 0.000 0.537 15 L N -0.859 120.366 121.223 0.003 0.000 2.253 15 L HA 0.220 4.559 4.340 -0.002 0.000 0.205 15 L C 3.030 179.909 176.870 0.014 0.000 1.078 15 L CA 1.288 56.137 54.840 0.016 0.000 0.805 15 L CB -0.200 41.877 42.059 0.030 0.000 0.963 15 L HN 0.516 nan 8.230 nan 0.000 0.459 16 A N -0.285 122.533 122.820 -0.003 0.000 1.874 16 A HA -0.006 4.313 4.320 -0.002 0.000 0.214 16 A C 2.226 179.784 177.584 -0.043 0.000 1.189 16 A CA 1.131 53.154 52.037 -0.025 0.000 0.615 16 A CB -1.236 17.737 19.000 -0.045 0.000 0.830 16 A HN 0.444 nan 8.150 nan 0.000 0.443 17 G N 0.086 108.856 108.800 -0.050 0.000 2.469 17 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.220 17 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.220 17 G C 1.529 176.404 174.900 -0.041 0.000 1.136 17 G CA 1.208 46.270 45.100 -0.063 0.000 0.759 17 G HN 0.423 nan 8.290 nan 0.000 0.562 18 L N -0.641 120.566 121.223 -0.026 0.000 2.044 18 L HA 0.050 4.389 4.340 -0.002 0.000 0.205 18 L C 2.893 179.770 176.870 0.011 0.000 1.075 18 L CA 1.030 55.859 54.840 -0.018 0.000 0.747 18 L CB -0.385 41.657 42.059 -0.028 0.000 0.903 18 L HN 0.141 nan 8.230 nan 0.000 0.435 19 R N 0.941 121.463 120.500 0.037 0.000 2.096 19 R HA -0.182 4.157 4.340 -0.002 0.000 0.240 19 R C 2.255 178.595 176.300 0.067 0.000 1.139 19 R CA 1.885 58.038 56.100 0.088 0.000 0.952 19 R CB -0.757 29.594 30.300 0.084 0.000 0.854 19 R HN 0.328 nan 8.270 nan 0.000 0.436 20 A N 0.285 123.116 122.820 0.019 0.000 1.873 20 A HA -0.157 4.162 4.320 -0.002 0.000 0.218 20 A C 2.389 180.014 177.584 0.068 0.000 1.193 20 A CA 2.236 54.285 52.037 0.021 0.000 0.629 20 A CB -1.348 17.620 19.000 -0.053 0.000 0.826 20 A HN 0.525 nan 8.150 nan 0.000 0.447 21 A N -0.936 121.912 122.820 0.047 0.000 2.131 21 A HA 0.071 4.390 4.320 -0.002 0.000 0.220 21 A C 2.104 179.712 177.584 0.039 0.000 1.158 21 A CA 1.691 53.758 52.037 0.050 0.000 0.665 21 A CB -0.666 18.344 19.000 0.016 0.000 0.795 21 A HN 0.411 nan 8.150 nan 0.000 0.460 22 V N -0.751 119.193 119.914 0.049 0.000 2.488 22 V HA -0.117 4.002 4.120 -0.002 0.000 0.246 22 V C 2.859 179.006 176.094 0.089 0.000 1.046 22 V CA 1.606 63.939 62.300 0.055 0.000 1.053 22 V CB -0.857 31.018 31.823 0.087 0.000 0.679 22 V HN 0.563 nan 8.190 nan 0.000 0.458 23 A N 0.497 123.385 122.820 0.113 0.000 2.168 23 A HA -0.101 4.218 4.320 -0.002 0.000 0.215 23 A C 2.330 179.960 177.584 0.076 0.000 1.152 23 A CA 1.841 53.949 52.037 0.118 0.000 0.716 23 A CB -0.541 18.545 19.000 0.144 0.000 0.794 23 A HN 0.645 nan 8.150 nan 0.000 0.465 24 T N -3.715 110.874 114.554 0.059 0.000 2.988 24 T HA -0.031 4.318 4.350 -0.002 0.000 0.240 24 T C 1.900 176.597 174.700 -0.004 0.000 1.014 24 T CA 1.056 63.164 62.100 0.014 0.000 1.155 24 T CB -0.371 68.498 68.868 0.001 0.000 0.872 24 T HN 0.232 nan 8.240 nan 0.000 0.440 25 Q N 2.188 121.990 119.800 0.003 0.000 2.226 25 Q HA -0.117 4.222 4.340 -0.002 0.000 0.204 25 Q C 2.232 178.230 176.000 -0.002 0.000 0.975 25 Q CA 1.826 57.624 55.803 -0.008 0.000 0.866 25 Q CB -0.646 28.085 28.738 -0.012 0.000 0.915 25 Q HN 0.901 nan 8.270 nan 0.000 0.440 26 Q N 0.019 119.828 119.800 0.015 0.000 2.488 26 Q HA -0.084 4.255 4.340 -0.002 0.000 0.211 26 Q C 0.148 176.157 176.000 0.015 0.000 0.967 26 Q CA 1.028 56.845 55.803 0.023 0.000 0.926 26 Q CB -0.048 28.722 28.738 0.053 0.000 0.992 26 Q HN 0.309 nan 8.270 nan 0.000 0.506 27 K N -0.975 119.428 120.400 0.005 0.000 2.934 27 K HA 0.460 4.779 4.320 -0.002 0.000 0.210 27 K C 0.511 177.102 176.600 -0.015 0.000 1.122 27 K CA -0.043 56.242 56.287 -0.003 0.000 1.033 27 K CB 0.850 33.349 32.500 -0.003 0.000 0.779 27 K HN 0.179 nan 8.250 nan 0.000 0.459 28 G N 1.232 110.023 108.800 -0.015 0.000 2.320 28 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.242 28 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.242 28 G C 0.155 175.039 174.900 -0.028 0.000 1.033 28 G CA -0.079 45.010 45.100 -0.019 0.000 0.620 28 G HN 0.297 nan 8.290 nan 0.000 0.517 29 L N 2.953 124.150 121.223 -0.043 0.000 2.530 29 L HA 0.342 4.681 4.340 -0.002 0.000 0.273 29 L C 1.261 178.097 176.870 -0.057 0.000 1.141 29 L CA 0.472 55.272 54.840 -0.066 0.000 0.905 29 L CB 0.622 42.616 42.059 -0.108 0.000 1.202 29 L HN 0.523 nan 8.230 nan 0.000 0.473 30 S N 1.935 117.604 115.700 -0.051 0.000 2.481 30 S HA 0.276 4.745 4.470 -0.002 0.000 0.282 30 S C 0.258 174.815 174.600 -0.072 0.000 1.243 30 S CA -0.715 57.458 58.200 -0.044 0.000 1.078 30 S CB 0.690 63.877 63.200 -0.023 0.000 0.916 30 S HN 0.706 nan 8.310 nan 0.000 0.495 31 T N 1.442 115.968 114.554 -0.048 0.000 2.924 31 T HA 0.763 5.112 4.350 -0.002 0.000 0.291 31 T C -0.285 174.404 174.700 -0.018 0.000 1.045 31 T CA -0.988 61.088 62.100 -0.039 0.000 1.015 31 T CB 0.872 69.731 68.868 -0.014 0.000 1.103 31 T HN 0.639 nan 8.240 nan 0.000 0.496 32 I N 0.662 121.229 120.570 -0.005 0.000 3.067 32 I HA 0.694 4.863 4.170 -0.002 0.000 0.312 32 I C -1.044 175.061 176.117 -0.020 0.000 1.073 32 I CA -1.542 59.762 61.300 0.006 0.000 1.016 32 I CB 2.613 40.648 38.000 0.059 0.000 1.227 32 I HN 0.480 nan 8.210 nan 0.000 0.456 33 V N 4.537 124.423 119.914 -0.048 0.000 2.637 33 V HA 0.282 4.401 4.120 -0.002 0.000 0.274 33 V C -0.157 175.875 176.094 -0.102 0.000 1.004 33 V CA -0.477 61.782 62.300 -0.067 0.000 0.894 33 V CB 1.316 33.107 31.823 -0.053 0.000 1.046 33 V HN 0.447 nan 8.190 nan 0.000 0.467 34 L N 2.383 123.517 121.223 -0.148 0.000 2.466 34 L HA 0.764 5.103 4.340 -0.002 0.000 0.257 34 L C 0.507 177.312 176.870 -0.109 0.000 1.189 34 L CA 0.192 54.926 54.840 -0.176 0.000 0.813 34 L CB 1.388 43.296 42.059 -0.251 0.000 1.118 34 L HN 0.708 nan 8.230 nan 0.000 0.471 35 S N -0.518 115.127 115.700 -0.091 0.000 2.602 35 S HA 0.277 4.746 4.470 -0.002 0.000 0.301 35 S C 0.365 174.940 174.600 -0.043 0.000 1.091 35 S CA -0.745 57.419 58.200 -0.060 0.000 0.895 35 S CB 0.724 63.890 63.200 -0.057 0.000 1.090 35 S HN 0.577 nan 8.310 nan 0.000 0.449 36 L N 2.714 123.920 121.223 -0.029 0.000 1.970 36 L HA 0.006 4.345 4.340 -0.002 0.000 0.212 36 L C 0.706 177.567 176.870 -0.014 0.000 1.071 36 L CA 1.611 56.442 54.840 -0.014 0.000 0.751 36 L CB -0.583 41.471 42.059 -0.009 0.000 0.889 36 L HN 0.735 nan 8.230 nan 0.000 0.432 37 I N -4.381 116.179 120.570 -0.017 0.000 2.740 37 I HA 0.460 4.629 4.170 -0.002 0.000 0.303 37 I C -2.611 173.490 176.117 -0.028 0.000 1.044 37 I CA -3.225 58.066 61.300 -0.016 0.000 1.064 37 I CB 0.418 38.414 38.000 -0.006 0.000 1.249 37 I HN -0.200 nan 8.210 nan 0.000 0.433 38 P HA -0.129 nan 4.420 nan 0.000 0.261 38 P C 1.247 178.507 177.300 -0.066 0.000 1.158 38 P CA 0.221 63.288 63.100 -0.054 0.000 0.758 38 P CB 0.573 32.240 31.700 -0.056 0.000 0.763 39 V N 3.389 123.252 119.914 -0.085 0.000 2.233 39 V HA -0.347 3.772 4.120 -0.002 0.000 0.252 39 V C 1.980 178.006 176.094 -0.113 0.000 1.063 39 V CA 2.376 64.620 62.300 -0.093 0.000 1.032 39 V CB -1.981 29.777 31.823 -0.108 0.000 0.645 39 V HN 0.555 nan 8.190 nan 0.000 0.446 40 K N 0.641 120.917 120.400 -0.206 0.000 2.589 40 K HA -0.087 4.232 4.320 -0.002 0.000 0.195 40 K C 1.709 178.273 176.600 -0.060 0.000 1.040 40 K CA 1.354 57.468 56.287 -0.289 0.000 0.950 40 K CB -0.451 31.589 32.500 -0.766 0.000 0.781 40 K HN 0.540 nan 8.250 nan 0.000 0.486 41 R N 0.852 121.337 120.500 -0.025 0.000 2.509 41 R HA 0.181 4.520 4.340 -0.002 0.000 0.300 41 R C 0.017 176.343 176.300 0.043 0.000 0.985 41 R CA -0.232 55.891 56.100 0.037 0.000 1.092 41 R CB 0.666 30.980 30.300 0.022 0.000 1.237 41 R HN 0.027 nan 8.270 nan 0.000 0.546 42 S N 0.115 115.832 115.700 0.028 0.000 2.680 42 S HA -0.108 4.361 4.470 -0.002 0.000 0.249 42 S C 0.995 175.649 174.600 0.088 0.000 1.358 42 S CA 0.021 58.248 58.200 0.046 0.000 0.963 42 S CB 0.302 63.516 63.200 0.024 0.000 0.984 42 S HN 0.401 nan 8.310 nan 0.000 0.584 43 H N -0.103 118.965 119.070 -0.002 0.000 2.551 43 H HA 0.244 4.799 4.556 -0.002 0.000 0.266 43 H C 1.851 177.185 175.328 0.011 0.000 0.964 43 H CA 1.104 57.151 56.048 -0.002 0.000 1.180 43 H CB -0.227 29.521 29.762 -0.023 0.000 1.408 43 H HN 0.357 nan 8.280 nan 0.000 0.563 44 S N -0.060 115.611 115.700 -0.049 0.000 2.368 44 S HA -0.139 4.330 4.470 -0.002 0.000 0.224 44 S C 2.438 176.987 174.600 -0.085 0.000 1.029 44 S CA 0.796 58.953 58.200 -0.072 0.000 0.988 44 S CB -0.504 62.694 63.200 -0.003 0.000 0.838 44 S HN 0.656 nan 8.310 nan 0.000 0.462 45 A N 1.697 124.501 122.820 -0.027 0.000 1.940 45 A HA -0.106 4.213 4.320 -0.002 0.000 0.221 45 A C 2.005 179.577 177.584 -0.020 0.000 1.190 45 A CA 1.779 53.834 52.037 0.030 0.000 0.647 45 A CB -0.976 18.099 19.000 0.125 0.000 0.821 45 A HN 0.570 nan 8.150 nan 0.000 0.457 46 A N -0.757 121.982 122.820 -0.136 0.000 2.223 46 A HA 0.538 4.857 4.320 -0.002 0.000 0.222 46 A C 0.909 178.392 177.584 -0.168 0.000 1.317 46 A CA 0.545 52.479 52.037 -0.172 0.000 0.985 46 A CB -1.293 17.555 19.000 -0.254 0.000 0.858 46 A HN 1.063 nan 8.150 nan 0.000 0.496 47 A N -0.188 122.565 122.820 -0.112 0.000 2.362 47 A HA 0.509 4.828 4.320 -0.002 0.000 0.276 47 A C 0.940 178.498 177.584 -0.043 0.000 1.153 47 A CA -0.473 51.524 52.037 -0.066 0.000 0.813 47 A CB 0.358 19.335 19.000 -0.039 0.000 1.081 47 A HN 0.511 nan 8.150 nan 0.000 0.507 48 Q N 2.742 122.525 119.800 -0.029 0.000 2.010 48 Q HA 0.070 4.409 4.340 -0.002 0.000 0.215 48 Q C 2.173 178.176 176.000 0.005 0.000 0.984 48 Q CA 1.008 56.801 55.803 -0.018 0.000 0.853 48 Q CB -1.009 27.716 28.738 -0.023 0.000 0.922 48 Q HN 0.892 nan 8.270 nan 0.000 0.478 49 G N 0.639 109.482 108.800 0.071 0.000 2.875 49 G HA2 -0.121 3.838 3.960 -0.002 0.000 0.227 49 G HA3 -0.121 3.838 3.960 -0.002 0.000 0.227 49 G C 0.643 175.428 174.900 -0.190 0.000 1.259 49 G CA 1.661 46.765 45.100 0.006 0.000 0.780 49 G HN 0.676 nan 8.290 nan 0.000 0.685 50 G N -2.385 106.266 108.800 -0.248 0.000 2.323 50 G HA2 0.427 4.386 3.960 -0.002 0.000 0.291 50 G HA3 0.427 4.386 3.960 -0.002 0.000 0.291 50 G C -1.176 173.681 174.900 -0.071 0.000 1.278 50 G CA 0.005 45.046 45.100 -0.100 0.000 0.860 50 G HN 0.705 nan 8.290 nan 0.000 0.504 51 M N 0.833 120.472 119.600 0.065 0.000 2.294 51 M HA 0.623 5.102 4.480 -0.002 0.000 0.335 51 M C -0.426 175.891 176.300 0.028 0.000 1.079 51 M CA -0.645 54.711 55.300 0.094 0.000 0.982 51 M CB 1.882 34.621 32.600 0.233 0.000 1.651 51 M HN 0.601 nan 8.290 nan 0.000 0.437 52 Q N 3.323 123.156 119.800 0.055 0.000 2.314 52 Q HA 0.712 5.051 4.340 -0.002 0.000 0.259 52 Q C -1.793 174.277 176.000 0.116 0.000 0.951 52 Q CA -0.442 55.381 55.803 0.033 0.000 0.909 52 Q CB 1.502 30.267 28.738 0.046 0.000 1.236 52 Q HN 0.794 nan 8.270 nan 0.000 0.444 53 A N 2.446 125.258 122.820 -0.013 0.000 2.427 53 A HA 0.379 4.698 4.320 -0.002 0.000 0.298 53 A C -0.266 177.288 177.584 -0.049 0.000 1.036 53 A CA -0.708 51.333 52.037 0.006 0.000 0.701 53 A CB 1.449 20.400 19.000 -0.082 0.000 1.250 53 A HN 0.813 nan 8.150 nan 0.000 0.412 54 S N 2.478 118.216 115.700 0.063 0.000 3.902 54 S HA 0.077 4.546 4.470 -0.002 0.000 0.176 54 S C 0.877 175.464 174.600 -0.022 0.000 1.153 54 S CA -0.030 58.188 58.200 0.029 0.000 0.954 54 S CB -0.704 62.576 63.200 0.133 0.000 1.530 54 S HN 0.680 nan 8.310 nan 0.000 0.445 55 L N 2.563 123.750 121.223 -0.060 0.000 2.022 55 L HA 0.335 4.674 4.340 -0.002 0.000 0.204 55 L C 2.025 178.863 176.870 -0.055 0.000 1.076 55 L CA 2.237 57.030 54.840 -0.078 0.000 0.749 55 L CB -1.232 40.751 42.059 -0.128 0.000 0.903 55 L HN 0.815 nan 8.230 nan 0.000 0.439 56 G N -0.971 107.801 108.800 -0.046 0.000 2.149 56 G HA2 -0.322 3.637 3.960 -0.002 0.000 0.235 56 G HA3 -0.322 3.637 3.960 -0.002 0.000 0.235 56 G C 0.745 175.613 174.900 -0.054 0.000 1.018 56 G CA 0.669 45.749 45.100 -0.034 0.000 0.728 56 G HN 0.482 nan 8.290 nan 0.000 0.508 57 N N -0.395 118.252 118.700 -0.088 0.000 2.245 57 N HA 0.058 4.797 4.740 -0.002 0.000 0.185 57 N C 1.566 176.969 175.510 -0.178 0.000 1.036 57 N CA 0.608 53.584 53.050 -0.122 0.000 0.857 57 N CB -0.017 38.383 38.487 -0.145 0.000 1.015 57 N HN 0.402 nan 8.380 nan 0.000 0.436 58 S N 1.257 116.835 115.700 -0.203 0.000 2.566 58 S HA -0.059 4.410 4.470 -0.002 0.000 0.280 58 S C 1.141 175.610 174.600 -0.218 0.000 1.343 58 S CA -0.157 57.878 58.200 -0.274 0.000 1.036 58 S CB 1.078 64.141 63.200 -0.229 0.000 0.866 58 S HN 0.202 nan 8.310 nan 0.000 0.526 59 K N 2.900 123.149 120.400 -0.253 0.000 2.286 59 K HA -0.110 4.209 4.320 -0.002 0.000 0.203 59 K C 1.429 177.883 176.600 -0.243 0.000 1.045 59 K CA 2.009 58.160 56.287 -0.227 0.000 0.935 59 K CB -0.126 32.241 32.500 -0.223 0.000 0.737 59 K HN 0.632 nan 8.250 nan 0.000 0.460 60 M N -0.718 118.701 119.600 -0.300 0.000 2.552 60 M HA 0.142 4.621 4.480 -0.002 0.000 0.264 60 M C 1.777 178.010 176.300 -0.111 0.000 1.159 60 M CA 0.865 55.921 55.300 -0.407 0.000 1.176 60 M CB -0.565 31.422 32.600 -1.023 0.000 1.327 60 M HN 0.008 nan 8.290 nan 0.000 0.481 61 S N 0.641 116.329 115.700 -0.019 0.000 2.507 61 S HA -0.072 4.397 4.470 -0.002 0.000 0.235 61 S C 0.760 175.354 174.600 -0.010 0.000 0.988 61 S CA 0.147 58.365 58.200 0.030 0.000 0.944 61 S CB -0.606 62.595 63.200 0.002 0.000 0.762 61 S HN 0.467 nan 8.310 nan 0.000 0.526 62 D N 1.286 121.657 120.400 -0.048 0.000 2.583 62 D HA 0.032 4.671 4.640 -0.002 0.000 0.232 62 D C 1.271 177.568 176.300 -0.006 0.000 1.128 62 D CA 1.373 55.353 54.000 -0.035 0.000 0.859 62 D CB 0.264 41.030 40.800 -0.058 0.000 1.169 62 D HN 0.388 nan 8.370 nan 0.000 0.481 63 G N 3.508 112.313 108.800 0.008 0.000 2.189 63 G HA2 -0.294 3.665 3.960 -0.002 0.000 0.267 63 G HA3 -0.294 3.665 3.960 -0.002 0.000 0.267 63 G C 0.412 175.326 174.900 0.025 0.000 0.975 63 G CA 0.517 45.628 45.100 0.018 0.000 0.644 63 G HN 0.704 nan 8.290 nan 0.000 0.537 64 D N 0.932 121.345 120.400 0.023 0.000 2.361 64 D HA 0.518 5.157 4.640 -0.002 0.000 0.239 64 D C 0.691 177.012 176.300 0.034 0.000 1.200 64 D CA 0.727 54.746 54.000 0.031 0.000 0.915 64 D CB 0.551 41.363 40.800 0.020 0.000 1.170 64 D HN 0.808 nan 8.370 nan 0.000 0.444 65 N N -1.081 117.650 118.700 0.052 0.000 3.355 65 N HA 0.091 4.830 4.740 -0.002 0.000 0.238 65 N C 0.013 175.578 175.510 0.091 0.000 1.466 65 N CA -0.559 52.527 53.050 0.060 0.000 0.882 65 N CB 0.427 38.946 38.487 0.052 0.000 1.406 65 N HN 0.076 nan 8.380 nan 0.000 0.500 66 E N 0.071 120.318 120.200 0.077 0.000 2.048 66 E HA -0.230 4.119 4.350 -0.002 0.000 0.202 66 E C 0.529 177.215 176.600 0.142 0.000 1.021 66 E CA 2.337 58.776 56.400 0.066 0.000 0.825 66 E CB -0.323 29.398 29.700 0.034 0.000 0.756 66 E HN 0.608 nan 8.360 nan 0.000 0.454 67 D N 0.394 120.879 120.400 0.141 0.000 2.126 67 D HA -0.210 4.429 4.640 -0.002 0.000 0.190 67 D C 2.141 178.587 176.300 0.243 0.000 1.001 67 D CA 1.231 55.362 54.000 0.218 0.000 0.841 67 D CB -0.404 40.476 40.800 0.134 0.000 0.949 67 D HN 0.191 nan 8.370 nan 0.000 0.446 68 L N -0.106 121.216 121.223 0.164 0.000 1.994 68 L HA -0.189 4.150 4.340 -0.002 0.000 0.208 68 L C 2.643 179.622 176.870 0.181 0.000 1.071 68 L CA 1.349 56.271 54.840 0.137 0.000 0.745 68 L CB -0.823 41.296 42.059 0.100 0.000 0.892 68 L HN 0.194 nan 8.230 nan 0.000 0.431 69 H N -0.542 118.575 119.070 0.078 0.000 2.290 69 H HA -0.272 4.283 4.556 -0.002 0.000 0.298 69 H C 2.271 177.666 175.328 0.111 0.000 1.087 69 H CA 1.802 57.890 56.048 0.067 0.000 1.291 69 H CB 0.026 29.792 29.762 0.006 0.000 1.369 69 H HN 0.209 nan 8.280 nan 0.000 0.492 70 F N 1.365 121.361 119.950 0.076 0.000 2.032 70 F HA -0.386 4.140 4.527 -0.002 0.000 0.297 70 F C 2.674 178.487 175.800 0.021 0.000 1.125 70 F CA 2.364 60.361 58.000 -0.005 0.000 1.202 70 F CB -0.948 38.055 39.000 0.004 0.000 0.958 70 F HN 0.264 nan 8.300 nan 0.000 0.491 71 M N 0.001 119.509 119.600 -0.154 0.000 2.065 71 M HA -0.262 4.217 4.480 -0.002 0.000 0.259 71 M C 1.938 178.121 176.300 -0.196 0.000 1.069 71 M CA 2.543 57.669 55.300 -0.289 0.000 1.110 71 M CB -0.692 31.853 32.600 -0.091 0.000 1.328 71 M HN 0.148 nan 8.290 nan 0.000 0.405 72 D N -0.011 120.371 120.400 -0.029 0.000 2.149 72 D HA -0.173 4.466 4.640 -0.002 0.000 0.194 72 D C 1.736 178.035 176.300 -0.002 0.000 1.001 72 D CA 2.110 56.120 54.000 0.018 0.000 0.849 72 D CB -0.161 40.696 40.800 0.094 0.000 0.939 72 D HN 0.454 nan 8.370 nan 0.000 0.449 73 T N -0.770 113.799 114.554 0.026 0.000 2.668 73 T HA -0.087 4.262 4.350 -0.002 0.000 0.262 73 T C 2.185 176.776 174.700 -0.182 0.000 1.045 73 T CA 1.155 63.257 62.100 0.004 0.000 1.152 73 T CB -0.467 68.446 68.868 0.075 0.000 0.864 73 T HN -0.040 nan 8.240 nan 0.000 0.419 74 V N 2.109 121.808 119.914 -0.358 0.000 2.287 74 V HA -0.205 3.914 4.120 -0.002 0.000 0.248 74 V C 2.431 178.033 176.094 -0.819 0.000 1.053 74 V CA 1.602 63.560 62.300 -0.571 0.000 1.027 74 V CB -0.614 30.756 31.823 -0.756 0.000 0.646 74 V HN 0.501 nan 8.190 nan 0.000 0.447 75 K N 0.552 120.510 120.400 -0.737 0.000 2.148 75 K HA -0.071 4.248 4.320 -0.002 0.000 0.204 75 K C 2.255 178.497 176.600 -0.597 0.000 1.050 75 K CA 1.410 57.166 56.287 -0.884 0.000 0.942 75 K CB -0.572 31.622 32.500 -0.510 0.000 0.724 75 K HN 0.558 nan 8.250 nan 0.000 0.446 76 G N 1.688 110.304 108.800 -0.307 0.000 2.443 76 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.219 76 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.219 76 G C 1.519 176.365 174.900 -0.091 0.000 1.131 76 G CA 0.903 45.953 45.100 -0.084 0.000 0.775 76 G HN 0.400 nan 8.290 nan 0.000 0.547 77 S N 0.134 115.719 115.700 -0.192 0.000 2.595 77 S HA -0.022 4.447 4.470 -0.002 0.000 0.235 77 S C 1.101 175.677 174.600 -0.041 0.000 0.974 77 S CA 1.058 59.203 58.200 -0.091 0.000 0.942 77 S CB -0.163 62.953 63.200 -0.141 0.000 0.766 77 S HN 0.360 nan 8.310 nan 0.000 0.536 78 D N 0.405 120.708 120.400 -0.162 0.000 2.811 78 D HA -0.215 4.424 4.640 -0.002 0.000 0.231 78 D C -0.783 175.633 176.300 0.192 0.000 1.157 78 D CA 1.124 55.125 54.000 0.002 0.000 0.716 78 D CB -1.996 38.860 40.800 0.093 0.000 1.077 78 D HN 0.653 nan 8.370 nan 0.000 0.428 79 W N -1.876 119.417 121.300 -0.011 0.000 5.157 79 W HA -0.150 4.509 4.660 -0.001 0.000 0.434 79 W C 1.100 177.664 176.519 0.074 0.000 1.779 79 W CA 0.833 58.180 57.345 0.003 0.000 0.837 79 W CB -1.674 27.756 29.460 -0.050 0.000 2.912 79 W HN 0.468 nan 8.180 nan 0.000 1.057 80 G N -0.349 108.617 108.800 0.278 0.000 4.517 80 G HA2 0.313 4.272 3.960 -0.002 0.000 0.258 80 G HA3 0.313 4.272 3.960 -0.002 0.000 0.258 80 G C -0.128 174.948 174.900 0.292 0.000 1.038 80 G CA 0.389 45.709 45.100 0.366 0.000 0.810 80 G HN 0.611 nan 8.290 nan 0.000 0.383 81 C N -0.684 118.719 119.300 0.172 0.000 2.505 81 C HA 0.790 5.249 4.460 -0.002 0.000 0.358 81 C C -0.717 174.319 174.990 0.077 0.000 1.226 81 C CA -1.053 58.019 59.018 0.089 0.000 1.900 81 C CB 2.127 29.872 27.740 0.007 0.000 2.306 81 C HN 0.164 nan 8.230 nan 0.000 0.512 82 D N 2.168 122.583 120.400 0.026 0.000 2.441 82 D HA 0.134 4.773 4.640 -0.002 0.000 0.221 82 D C 1.102 177.415 176.300 0.021 0.000 1.156 82 D CA 0.170 54.185 54.000 0.026 0.000 0.896 82 D CB 1.256 42.053 40.800 -0.004 0.000 1.028 82 D HN 0.596 nan 8.370 nan 0.000 0.509 83 Q N 1.732 121.592 119.800 0.101 0.000 2.156 83 Q HA -0.227 4.112 4.340 -0.002 0.000 0.211 83 Q C 1.383 177.485 176.000 0.170 0.000 0.995 83 Q CA 1.399 57.327 55.803 0.209 0.000 0.877 83 Q CB -0.010 28.894 28.738 0.277 0.000 0.920 83 Q HN 0.506 nan 8.270 nan 0.000 0.416 84 K N -0.047 120.402 120.400 0.082 0.000 2.365 84 K HA 0.003 4.322 4.320 -0.002 0.000 0.199 84 K C 2.004 178.571 176.600 -0.054 0.000 1.045 84 K CA 0.837 57.157 56.287 0.054 0.000 0.962 84 K CB 0.086 32.625 32.500 0.066 0.000 0.759 84 K HN -0.004 nan 8.250 nan 0.000 0.469 85 V N 1.779 121.612 119.914 -0.135 0.000 2.331 85 V HA -0.100 4.019 4.120 -0.002 0.000 0.242 85 V C 2.440 178.310 176.094 -0.374 0.000 1.034 85 V CA 1.748 63.823 62.300 -0.374 0.000 1.027 85 V CB -0.391 31.052 31.823 -0.633 0.000 0.667 85 V HN 0.351 nan 8.190 nan 0.000 0.457 86 A N -0.386 122.312 122.820 -0.204 0.000 2.084 86 A HA -0.230 4.089 4.320 -0.002 0.000 0.221 86 A C 2.309 179.899 177.584 0.011 0.000 1.161 86 A CA 1.571 53.595 52.037 -0.022 0.000 0.653 86 A CB -0.439 18.626 19.000 0.108 0.000 0.802 86 A HN 0.342 nan 8.150 nan 0.000 0.457 87 R N -0.921 119.475 120.500 -0.173 0.000 2.062 87 R HA 0.091 4.430 4.340 -0.002 0.000 0.226 87 R C 2.182 178.009 176.300 -0.789 0.000 1.125 87 R CA 1.472 57.274 56.100 -0.497 0.000 0.966 87 R CB -0.683 29.370 30.300 -0.411 0.000 0.861 87 R HN 0.669 nan 8.270 nan 0.000 0.433 88 M N -0.242 118.949 119.600 -0.682 0.000 2.065 88 M HA -0.216 4.263 4.480 -0.002 0.000 0.259 88 M C 2.063 178.184 176.300 -0.297 0.000 1.069 88 M CA 1.790 56.766 55.300 -0.539 0.000 1.110 88 M CB -0.658 31.842 32.600 -0.166 0.000 1.328 88 M HN 0.024 nan 8.290 nan 0.000 0.405 89 F N 1.919 121.670 119.950 -0.333 0.000 2.008 89 F HA -0.276 4.250 4.527 -0.002 0.000 0.297 89 F C 2.358 178.020 175.800 -0.231 0.000 1.156 89 F CA 2.221 60.086 58.000 -0.226 0.000 1.191 89 F CB -1.326 37.510 39.000 -0.274 0.000 0.955 89 F HN 0.054 nan 8.300 nan 0.000 0.497 90 V N 0.074 119.312 119.914 -1.126 0.000 2.311 90 V HA -0.397 3.722 4.120 -0.002 0.000 0.256 90 V C 2.184 177.940 176.094 -0.562 0.000 1.077 90 V CA 2.604 64.245 62.300 -1.097 0.000 1.067 90 V CB -1.527 29.919 31.823 -0.630 0.000 0.659 90 V HN 0.713 nan 8.190 nan 0.000 0.451 91 N N -0.038 118.429 118.700 -0.389 0.000 2.571 91 N HA -0.039 4.700 4.740 -0.002 0.000 0.189 91 N C 1.294 176.705 175.510 -0.164 0.000 1.154 91 N CA 1.384 54.312 53.050 -0.202 0.000 0.907 91 N CB 0.139 38.554 38.487 -0.120 0.000 0.977 91 N HN 0.775 nan 8.380 nan 0.000 0.449 92 T N -1.358 113.059 114.554 -0.228 0.000 2.989 92 T HA 0.240 4.589 4.350 -0.002 0.000 0.250 92 T C 1.848 176.449 174.700 -0.165 0.000 0.981 92 T CA 0.323 62.326 62.100 -0.163 0.000 0.980 92 T CB 0.100 68.880 68.868 -0.146 0.000 1.133 92 T HN 0.174 nan 8.240 nan 0.000 0.489 93 A N 2.841 125.529 122.820 -0.220 0.000 1.896 93 A HA -0.096 4.223 4.320 -0.002 0.000 0.220 93 A C -0.102 177.413 177.584 -0.116 0.000 1.206 93 A CA 1.858 53.823 52.037 -0.119 0.000 0.647 93 A CB -1.783 17.110 19.000 -0.178 0.000 0.828 93 A HN 0.354 nan 8.150 nan 0.000 0.455 94 P HA -0.229 nan 4.420 nan 0.000 0.215 94 P C 1.188 178.408 177.300 -0.134 0.000 1.163 94 P CA 2.117 65.139 63.100 -0.129 0.000 0.894 94 P CB -0.178 31.461 31.700 -0.103 0.000 0.791 95 K N -1.135 119.198 120.400 -0.111 0.000 2.486 95 K HA 0.205 4.524 4.320 -0.002 0.000 0.194 95 K C 1.789 178.312 176.600 -0.128 0.000 1.033 95 K CA 1.016 57.245 56.287 -0.096 0.000 1.004 95 K CB -0.443 32.034 32.500 -0.038 0.000 0.798 95 K HN -0.006 nan 8.250 nan 0.000 0.495 96 A N 1.756 124.492 122.820 -0.141 0.000 1.887 96 A HA 0.095 4.414 4.320 -0.002 0.000 0.212 96 A C 2.059 179.564 177.584 -0.132 0.000 1.198 96 A CA 0.402 52.353 52.037 -0.143 0.000 0.628 96 A CB -0.372 18.571 19.000 -0.095 0.000 0.847 96 A HN 0.277 nan 8.150 nan 0.000 0.449 97 I N -0.777 119.701 120.570 -0.153 0.000 2.361 97 I HA -0.232 3.937 4.170 -0.002 0.000 0.251 97 I C 2.715 178.664 176.117 -0.279 0.000 1.133 97 I CA 1.031 62.180 61.300 -0.253 0.000 1.413 97 I CB -0.076 37.653 38.000 -0.453 0.000 1.073 97 I HN 0.297 nan 8.210 nan 0.000 0.424 98 R N 0.147 120.509 120.500 -0.231 0.000 2.073 98 R HA -0.191 4.148 4.340 -0.002 0.000 0.229 98 R C 2.192 178.391 176.300 -0.169 0.000 1.120 98 R CA 1.401 57.386 56.100 -0.191 0.000 0.967 98 R CB -0.222 29.986 30.300 -0.153 0.000 0.862 98 R HN 0.347 nan 8.270 nan 0.000 0.436 99 E N 0.812 120.868 120.200 -0.241 0.000 2.038 99 E HA -0.226 4.123 4.350 -0.002 0.000 0.195 99 E C 1.891 178.201 176.600 -0.482 0.000 1.000 99 E CA 1.253 57.381 56.400 -0.453 0.000 0.803 99 E CB -0.037 29.303 29.700 -0.600 0.000 0.750 99 E HN 0.229 nan 8.360 nan 0.000 0.448 100 L N 0.417 121.515 121.223 -0.208 0.000 1.971 100 L HA -0.267 4.072 4.340 -0.002 0.000 0.215 100 L C 2.713 179.772 176.870 0.316 0.000 1.072 100 L CA 1.428 56.353 54.840 0.141 0.000 0.758 100 L CB -0.712 41.606 42.059 0.430 0.000 0.889 100 L HN 0.252 nan 8.230 nan 0.000 0.433 101 A N -0.344 122.757 122.820 0.468 0.000 2.084 101 A HA -0.188 4.131 4.320 -0.002 0.000 0.221 101 A C 2.312 180.035 177.584 0.232 0.000 1.161 101 A CA 1.890 54.221 52.037 0.490 0.000 0.653 101 A CB -0.622 18.550 19.000 0.286 0.000 0.802 101 A HN 0.502 nan 8.150 nan 0.000 0.457 102 A N -2.796 120.092 122.820 0.114 0.000 2.178 102 A HA 0.146 4.465 4.320 -0.002 0.000 0.211 102 A C 1.492 179.224 177.584 0.246 0.000 1.157 102 A CA 0.401 52.498 52.037 0.101 0.000 0.780 102 A CB -0.396 18.600 19.000 -0.006 0.000 0.828 102 A HN 0.675 nan 8.150 nan 0.000 0.476 103 W N -0.761 120.595 121.300 0.093 0.000 3.290 103 W HA 0.379 5.039 4.660 0.000 0.000 0.287 103 W C 1.493 178.043 176.519 0.052 0.000 1.288 103 W CA 0.345 57.730 57.345 0.067 0.000 1.725 103 W CB -0.095 29.405 29.460 0.068 0.000 1.103 103 W HN 0.481 nan 8.180 nan 0.000 0.670 104 G N -0.899 108.061 108.800 0.266 0.000 3.435 104 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.197 104 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.197 104 G C -0.003 174.949 174.900 0.088 0.000 1.497 104 G CA -0.363 44.825 45.100 0.148 0.000 1.043 104 G HN -0.124 nan 8.290 nan 0.000 0.466 105 V N 3.929 123.877 119.914 0.056 0.000 3.084 105 V HA 0.104 4.223 4.120 -0.002 0.000 0.286 105 V C -1.472 174.482 176.094 -0.233 0.000 1.236 105 V CA 1.070 63.265 62.300 -0.175 0.000 1.329 105 V CB -0.152 31.498 31.823 -0.289 0.000 0.795 105 V HN 0.531 nan 8.190 nan 0.000 0.435 106 P HA 0.209 nan 4.420 nan 0.000 0.258 106 P C -0.809 176.400 177.300 -0.151 0.000 1.647 106 P CA -0.517 62.515 63.100 -0.114 0.000 1.099 106 P CB 0.225 31.885 31.700 -0.067 0.000 1.604 107 W N 1.776 123.069 121.300 -0.012 0.000 2.345 107 W HA 0.181 4.841 4.660 -0.000 0.000 0.308 107 W C 0.796 177.276 176.519 -0.065 0.000 1.273 107 W CA -0.013 57.305 57.345 -0.045 0.000 1.243 107 W CB 0.101 29.519 29.460 -0.070 0.000 1.260 107 W HN 0.181 nan 8.180 nan 0.000 0.509 108 T N 6.186 120.814 114.554 0.125 0.000 2.738 108 T HA -0.020 4.329 4.350 -0.002 0.000 0.277 108 T C 0.613 175.326 174.700 0.022 0.000 0.981 108 T CA -0.027 62.111 62.100 0.063 0.000 1.211 108 T CB -0.364 68.588 68.868 0.139 0.000 0.932 108 T HN 0.263 nan 8.240 nan 0.000 0.522 109 R N 3.401 123.947 120.500 0.078 0.000 2.674 109 R HA 0.535 4.874 4.340 -0.002 0.000 0.266 109 R C 0.035 176.439 176.300 0.172 0.000 1.016 109 R CA -1.004 55.144 56.100 0.080 0.000 1.062 109 R CB 1.028 31.335 30.300 0.012 0.000 1.142 109 R HN 0.460 nan 8.270 nan 0.000 0.517 110 I N 1.585 122.213 120.570 0.098 0.000 2.752 110 I HA -0.017 4.152 4.170 -0.002 0.000 0.287 110 I C 0.783 176.981 176.117 0.135 0.000 1.188 110 I CA 0.509 61.863 61.300 0.089 0.000 1.427 110 I CB 0.088 37.949 38.000 -0.233 0.000 1.365 110 I HN 0.397 nan 8.210 nan 0.000 0.585 111 H N 6.333 125.499 119.070 0.160 0.000 2.529 111 H HA 0.294 4.849 4.556 -0.002 0.000 0.348 111 H C -0.717 174.752 175.328 0.235 0.000 1.079 111 H CA -0.954 55.279 56.048 0.308 0.000 1.198 111 H CB 1.524 31.415 29.762 0.214 0.000 1.521 111 H HN 0.530 nan 8.280 nan 0.000 0.514 112 K N 2.639 122.948 120.400 -0.151 0.000 2.466 112 K HA 0.210 4.529 4.320 -0.002 0.000 0.278 112 K C 0.175 176.713 176.600 -0.102 0.000 1.048 112 K CA 1.273 57.399 56.287 -0.267 0.000 1.088 112 K CB 0.173 32.340 32.500 -0.555 0.000 0.884 112 K HN 0.918 nan 8.250 nan 0.000 0.478 113 G N 3.284 112.073 108.800 -0.018 0.000 2.361 113 G HA2 -0.106 3.853 3.960 -0.002 0.000 0.331 113 G HA3 -0.106 3.853 3.960 -0.002 0.000 0.331 113 G C -1.805 173.124 174.900 0.048 0.000 1.324 113 G CA -1.140 43.983 45.100 0.039 0.000 0.984 113 G HN 0.579 nan 8.290 nan 0.000 0.586 114 D N 0.529 120.958 120.400 0.048 0.000 2.264 114 D HA 0.593 5.232 4.640 -0.002 0.000 0.250 114 D C 0.992 177.324 176.300 0.054 0.000 1.113 114 D CA -0.010 54.014 54.000 0.039 0.000 0.871 114 D CB 1.247 42.065 40.800 0.030 0.000 1.167 114 D HN 0.522 nan 8.370 nan 0.000 0.447 115 R N 1.440 121.972 120.500 0.053 0.000 2.603 115 R HA 0.583 4.922 4.340 -0.002 0.000 0.225 115 R C -0.071 176.262 176.300 0.055 0.000 1.300 115 R CA -0.777 55.358 56.100 0.058 0.000 1.075 115 R CB 0.643 30.993 30.300 0.083 0.000 1.663 115 R HN 0.328 nan 8.270 nan 0.000 0.546 116 M N 1.226 120.864 119.600 0.063 0.000 3.053 116 M HA 0.320 4.799 4.480 -0.002 0.000 0.293 116 M C -1.136 175.255 176.300 0.152 0.000 1.470 116 M CA -0.558 54.801 55.300 0.100 0.000 0.582 116 M CB 0.950 33.620 32.600 0.117 0.000 1.435 116 M HN 0.697 nan 8.290 nan 0.000 0.451 117 A N 1.010 123.918 122.820 0.147 0.000 2.492 117 A HA 0.368 4.687 4.320 -0.002 0.000 0.236 117 A C 1.139 178.834 177.584 0.185 0.000 1.078 117 A CA 0.118 52.276 52.037 0.203 0.000 0.773 117 A CB 0.412 19.543 19.000 0.219 0.000 1.023 117 A HN 0.646 nan 8.150 nan 0.000 0.504 118 I N 0.559 121.245 120.570 0.194 0.000 3.790 118 I HA 0.058 4.227 4.170 -0.002 0.000 0.305 118 I C 0.837 177.029 176.117 0.125 0.000 1.253 118 I CA 0.334 61.715 61.300 0.135 0.000 1.355 118 I CB -0.888 37.174 38.000 0.103 0.000 1.137 118 I HN 0.550 nan 8.210 nan 0.000 0.435 119 I N 1.809 122.481 120.570 0.171 0.000 5.041 119 I HA -0.460 3.709 4.170 -0.002 0.000 0.043 119 I C 1.760 177.931 176.117 0.090 0.000 0.705 119 I CA 1.917 63.315 61.300 0.163 0.000 0.577 119 I CB -1.621 36.473 38.000 0.157 0.000 0.733 119 I HN 0.377 nan 8.210 nan 0.000 0.164 120 N N 2.091 120.836 118.700 0.076 0.000 2.245 120 N HA 0.045 4.784 4.740 -0.002 0.000 0.185 120 N C 1.549 177.085 175.510 0.042 0.000 1.036 120 N CA 1.557 54.634 53.050 0.045 0.000 0.857 120 N CB -0.682 37.829 38.487 0.040 0.000 1.015 120 N HN 0.713 nan 8.380 nan 0.000 0.436 121 A N 0.683 123.532 122.820 0.048 0.000 1.824 121 A HA -0.086 4.233 4.320 -0.002 0.000 0.215 121 A C 1.090 178.700 177.584 0.044 0.000 1.209 121 A CA 2.478 54.541 52.037 0.042 0.000 0.614 121 A CB -0.613 18.413 19.000 0.043 0.000 0.852 121 A HN 0.772 nan 8.150 nan 0.000 0.447 122 Q N -3.493 116.339 119.800 0.053 0.000 2.894 122 Q HA 0.360 4.699 4.340 -0.002 0.000 0.328 122 Q C -1.447 174.594 176.000 0.067 0.000 0.807 122 Q CA -1.213 54.622 55.803 0.053 0.000 0.831 122 Q CB 0.367 29.130 28.738 0.041 0.000 1.389 122 Q HN 0.133 nan 8.270 nan 0.000 0.489 123 K N 0.928 121.367 120.400 0.066 0.000 2.547 123 K HA -0.065 4.254 4.320 -0.002 0.000 0.275 123 K C 0.181 176.823 176.600 0.071 0.000 1.001 123 K CA 1.609 57.943 56.287 0.078 0.000 1.111 123 K CB -0.085 32.456 32.500 0.068 0.000 0.832 123 K HN 0.908 nan 8.250 nan 0.000 0.485 124 T N -3.271 111.330 114.554 0.078 0.000 3.130 124 T HA 0.011 4.360 4.350 -0.002 0.000 0.288 124 T C -0.144 174.585 174.700 0.050 0.000 0.936 124 T CA -0.336 61.801 62.100 0.062 0.000 0.897 124 T CB 0.037 68.946 68.868 0.069 0.000 1.178 124 T HN 0.524 nan 8.240 nan 0.000 0.543 125 T N 2.616 117.204 114.554 0.057 0.000 2.413 125 T HA -0.140 4.209 4.350 -0.002 0.000 0.516 125 T C -0.060 174.655 174.700 0.025 0.000 0.823 125 T CA 0.278 62.405 62.100 0.044 0.000 2.731 125 T CB -1.619 67.271 68.868 0.037 0.000 1.694 125 T HN 0.572 nan 8.240 nan 0.000 0.469 126 I N 1.670 122.252 120.570 0.021 0.000 2.577 126 I HA 0.525 4.694 4.170 -0.002 0.000 0.300 126 I C 0.934 177.045 176.117 -0.010 0.000 0.990 126 I CA -0.308 60.983 61.300 -0.016 0.000 1.283 126 I CB 1.785 39.757 38.000 -0.047 0.000 1.411 126 I HN 0.485 nan 8.210 nan 0.000 0.515 127 T N 4.736 119.270 114.554 -0.034 0.000 2.949 127 T HA 0.244 4.593 4.350 -0.002 0.000 0.300 127 T C -0.672 173.991 174.700 -0.063 0.000 0.988 127 T CA -0.758 61.326 62.100 -0.028 0.000 0.993 127 T CB 0.462 69.320 68.868 -0.016 0.000 0.984 127 T HN 0.445 nan 8.240 nan 0.000 0.442 128 E N 3.906 124.067 120.200 -0.065 0.000 2.313 128 E HA 0.314 4.663 4.350 -0.002 0.000 0.276 128 E C 0.428 176.937 176.600 -0.151 0.000 1.031 128 E CA -0.396 55.923 56.400 -0.134 0.000 0.857 128 E CB 1.414 31.045 29.700 -0.115 0.000 1.040 128 E HN 0.673 nan 8.360 nan 0.000 0.408 129 E N 1.301 121.348 120.200 -0.255 0.000 4.521 129 E HA -0.094 4.255 4.350 -0.002 0.000 0.562 129 E C 0.679 177.162 176.600 -0.195 0.000 1.127 129 E CA 0.818 57.091 56.400 -0.212 0.000 3.733 129 E CB 0.234 29.747 29.700 -0.313 0.000 1.950 129 E HN 0.638 nan 8.360 nan 0.000 0.434 130 D N -1.694 118.639 120.400 -0.112 0.000 2.514 130 D HA 0.017 4.656 4.640 -0.002 0.000 0.225 130 D C 0.639 176.966 176.300 0.045 0.000 1.159 130 D CA -0.170 53.806 54.000 -0.040 0.000 0.823 130 D CB -0.420 40.385 40.800 0.008 0.000 1.097 130 D HN 0.351 nan 8.370 nan 0.000 0.519 131 F N -0.073 119.864 119.950 -0.022 0.000 2.692 131 F HA 0.513 5.039 4.527 -0.002 0.000 0.303 131 F C 1.429 177.219 175.800 -0.016 0.000 1.114 131 F CA -0.803 57.187 58.000 -0.016 0.000 1.361 131 F CB 0.135 39.122 39.000 -0.022 0.000 1.063 131 F HN -0.199 nan 8.300 nan 0.000 0.550 132 R N -1.122 119.204 120.500 -0.290 0.000 2.344 132 R HA 0.054 4.393 4.340 -0.002 0.000 0.209 132 R C -0.072 176.161 176.300 -0.112 0.000 0.886 132 R CA -0.357 55.584 56.100 -0.264 0.000 1.040 132 R CB -0.257 29.789 30.300 -0.423 0.000 1.114 132 R HN 0.228 nan 8.270 nan 0.000 0.547 133 H N 0.672 119.650 119.070 -0.153 0.000 3.145 133 H HA 0.083 4.638 4.556 -0.001 0.000 0.288 133 H C 1.125 176.417 175.328 -0.061 0.000 0.969 133 H CA 1.605 57.586 56.048 -0.112 0.000 1.444 133 H CB 0.173 29.858 29.762 -0.128 0.000 1.500 133 H HN 0.477 nan 8.280 nan 0.000 0.552 134 G N 3.764 112.358 108.800 -0.344 0.000 2.176 134 G HA2 -0.208 3.751 3.960 -0.002 0.000 0.232 134 G HA3 -0.208 3.751 3.960 -0.002 0.000 0.232 134 G C -0.103 174.724 174.900 -0.122 0.000 0.986 134 G CA 0.078 45.029 45.100 -0.248 0.000 0.643 134 G HN 0.641 nan 8.290 nan 0.000 0.522 135 L N 1.156 122.308 121.223 -0.118 0.000 2.360 135 L HA 0.569 4.908 4.340 -0.002 0.000 0.271 135 L C 1.336 178.136 176.870 -0.117 0.000 1.057 135 L CA -1.330 53.444 54.840 -0.110 0.000 0.803 135 L CB 1.222 43.209 42.059 -0.120 0.000 1.207 135 L HN 0.018 nan 8.230 nan 0.000 0.445 136 I N 2.436 122.926 120.570 -0.133 0.000 2.919 136 I HA -0.137 4.032 4.170 -0.002 0.000 0.299 136 I C 0.830 176.861 176.117 -0.143 0.000 1.221 136 I CA 0.491 61.700 61.300 -0.153 0.000 1.424 136 I CB -0.259 37.552 38.000 -0.316 0.000 1.358 136 I HN 0.537 nan 8.210 nan 0.000 0.551 137 H N 5.460 124.403 119.070 -0.211 0.000 2.408 137 H HA 0.497 5.052 4.556 -0.002 0.000 0.345 137 H C -0.234 174.940 175.328 -0.255 0.000 1.547 137 H CA -0.146 55.770 56.048 -0.219 0.000 1.447 137 H CB 1.487 31.088 29.762 -0.268 0.000 1.686 137 H HN 0.610 nan 8.280 nan 0.000 0.625 138 S N -0.185 115.739 115.700 0.372 0.000 2.638 138 S HA 0.494 4.963 4.470 -0.002 0.000 0.274 138 S C -0.834 174.132 174.600 0.610 0.000 1.157 138 S CA -0.899 57.485 58.200 0.306 0.000 0.826 138 S CB 2.899 66.252 63.200 0.255 0.000 1.139 138 S HN 0.628 nan 8.310 nan 0.000 0.474 139 R N 0.510 121.285 120.500 0.457 0.000 2.837 139 R HA 0.459 4.798 4.340 -0.002 0.000 0.271 139 R C -1.908 174.337 176.300 -0.091 0.000 0.993 139 R CA -0.553 55.711 56.100 0.274 0.000 0.931 139 R CB 1.496 31.912 30.300 0.194 0.000 1.206 139 R HN 0.665 nan 8.270 nan 0.000 0.474 140 D N 1.500 121.512 120.400 -0.646 0.000 2.302 140 D HA 0.241 4.880 4.640 -0.002 0.000 0.248 140 D C -1.139 175.032 176.300 -0.215 0.000 1.094 140 D CA 0.253 53.679 54.000 -0.956 0.000 0.897 140 D CB 0.582 40.469 40.800 -1.522 0.000 1.200 140 D HN 0.216 nan 8.370 nan 0.000 0.429 141 F N 0.636 120.391 119.950 -0.325 0.000 2.814 141 F HA 0.571 5.097 4.527 -0.002 0.000 0.353 141 F C 0.657 176.365 175.800 -0.153 0.000 1.177 141 F CA -0.807 57.082 58.000 -0.185 0.000 1.036 141 F CB 1.280 40.219 39.000 -0.102 0.000 1.455 141 F HN 0.312 nan 8.300 nan 0.000 0.520 142 G N 0.382 108.914 108.800 -0.448 0.000 2.343 142 G HA2 0.405 4.364 3.960 -0.002 0.000 0.254 142 G HA3 0.405 4.364 3.960 -0.002 0.000 0.254 142 G C 0.656 175.472 174.900 -0.139 0.000 1.277 142 G CA 0.243 45.143 45.100 -0.334 0.000 0.909 142 G HN 1.581 nan 8.290 nan 0.000 0.502 143 G N 1.813 110.505 108.800 -0.180 0.000 2.283 143 G HA2 -0.070 3.889 3.960 -0.002 0.000 0.280 143 G HA3 -0.070 3.889 3.960 -0.002 0.000 0.280 143 G C 0.478 175.374 174.900 -0.006 0.000 1.029 143 G CA 0.932 45.949 45.100 -0.138 0.000 0.840 143 G HN 1.797 nan 8.290 nan 0.000 0.505 144 T N -2.989 111.565 114.554 0.000 0.000 2.824 144 T HA 0.685 5.034 4.350 -0.002 0.000 0.282 144 T C -0.035 174.703 174.700 0.063 0.000 0.993 144 T CA -0.937 61.188 62.100 0.041 0.000 0.967 144 T CB 2.348 71.241 68.868 0.041 0.000 0.960 144 T HN 0.023 nan 8.240 nan 0.000 0.441 145 K N 2.201 122.657 120.400 0.094 0.000 3.016 145 K HA 0.372 4.691 4.320 -0.002 0.000 0.226 145 K C -0.654 176.042 176.600 0.161 0.000 1.245 145 K CA -0.406 55.958 56.287 0.129 0.000 1.174 145 K CB 0.037 32.602 32.500 0.108 0.000 1.572 145 K HN 0.687 nan 8.250 nan 0.000 0.462 146 K N -0.008 120.533 120.400 0.234 0.000 2.880 146 K HA 0.067 4.386 4.320 -0.002 0.000 0.302 146 K C -2.205 174.629 176.600 0.389 0.000 1.135 146 K CA -0.412 56.050 56.287 0.291 0.000 0.917 146 K CB 0.117 32.701 32.500 0.140 0.000 1.387 146 K HN -0.014 nan 8.250 nan 0.000 0.380 147 W N 5.141 126.458 121.300 0.028 0.000 2.292 147 W HA 0.412 5.071 4.660 -0.002 0.000 0.352 147 W C 0.734 177.260 176.519 0.012 0.000 0.962 147 W CA -0.500 56.875 57.345 0.049 0.000 1.496 147 W CB 0.448 29.956 29.460 0.080 0.000 1.381 147 W HN 0.590 nan 8.180 nan 0.000 0.363 148 R N -0.627 119.952 120.500 0.131 0.000 2.535 148 R HA 0.251 4.590 4.340 -0.002 0.000 0.323 148 R C -0.032 176.251 176.300 -0.029 0.000 0.979 148 R CA -0.257 55.852 56.100 0.014 0.000 1.120 148 R CB -0.080 30.163 30.300 -0.095 0.000 1.306 148 R HN -0.063 nan 8.270 nan 0.000 0.540 149 T N 1.802 116.356 114.554 -0.001 0.000 2.739 149 T HA 0.243 4.592 4.350 -0.002 0.000 0.298 149 T C -0.031 174.686 174.700 0.028 0.000 0.929 149 T CA -0.278 61.780 62.100 -0.069 0.000 1.014 149 T CB 0.387 69.116 68.868 -0.230 0.000 0.914 149 T HN 0.233 nan 8.240 nan 0.000 0.509 150 C N 4.241 123.546 119.300 0.009 0.000 2.520 150 C HA 0.719 5.178 4.460 -0.002 0.000 0.376 150 C C -0.044 175.104 174.990 0.264 0.000 1.268 150 C CA -0.806 58.235 59.018 0.039 0.000 2.414 150 C CB -0.805 26.858 27.740 -0.130 0.000 2.521 150 C HN 0.934 nan 8.230 nan 0.000 0.618 151 Y N -1.454 119.020 120.300 0.290 0.000 2.638 151 Y HA 0.664 5.213 4.550 -0.002 0.000 0.335 151 Y C -0.358 175.649 175.900 0.178 0.000 1.155 151 Y CA -1.214 57.006 58.100 0.199 0.000 1.046 151 Y CB 0.973 39.465 38.460 0.052 0.000 1.303 151 Y HN 0.579 nan 8.280 nan 0.000 0.460 152 T N 0.124 114.840 114.554 0.270 0.000 3.305 152 T HA 0.740 5.089 4.350 -0.002 0.000 0.348 152 T C 0.181 174.940 174.700 0.097 0.000 1.394 152 T CA -0.038 62.120 62.100 0.096 0.000 1.549 152 T CB -0.062 68.702 68.868 -0.173 0.000 0.962 152 T HN 2.396 nan 8.240 nan 0.000 0.609 153 A N 2.959 125.891 122.820 0.188 0.000 5.676 153 A HA -0.126 4.193 4.320 -0.002 0.000 0.262 153 A C 0.868 178.430 177.584 -0.037 0.000 2.193 153 A CA 0.823 52.874 52.037 0.023 0.000 0.712 153 A CB -1.578 17.410 19.000 -0.020 0.000 1.068 153 A HN 1.126 nan 8.150 nan 0.000 0.349 154 D N -0.357 120.008 120.400 -0.060 0.000 2.479 154 D HA 0.500 5.139 4.640 -0.002 0.000 0.218 154 D C 0.305 176.575 176.300 -0.051 0.000 1.177 154 D CA 1.011 54.975 54.000 -0.059 0.000 0.830 154 D CB 0.001 40.763 40.800 -0.063 0.000 1.014 154 D HN 1.615 nan 8.370 nan 0.000 0.503 155 A N 0.480 123.264 122.820 -0.060 0.000 3.154 155 A HA 0.407 4.726 4.320 -0.002 0.000 0.310 155 A C 1.207 178.758 177.584 -0.056 0.000 1.093 155 A CA -0.452 51.540 52.037 -0.076 0.000 1.006 155 A CB 0.020 18.935 19.000 -0.143 0.000 1.084 155 A HN 0.053 nan 8.150 nan 0.000 0.549 156 T N -0.001 114.529 114.554 -0.041 0.000 2.668 156 T HA -0.091 4.258 4.350 -0.002 0.000 0.262 156 T C 2.227 176.884 174.700 -0.072 0.000 1.045 156 T CA 1.927 63.988 62.100 -0.064 0.000 1.152 156 T CB -0.385 68.482 68.868 -0.001 0.000 0.864 156 T HN 0.669 nan 8.240 nan 0.000 0.419 157 G N 0.655 109.436 108.800 -0.031 0.000 2.550 157 G HA2 -0.363 3.596 3.960 -0.002 0.000 0.222 157 G HA3 -0.363 3.596 3.960 -0.002 0.000 0.222 157 G C 1.215 176.106 174.900 -0.014 0.000 1.113 157 G CA 1.818 46.905 45.100 -0.021 0.000 0.748 157 G HN 0.655 nan 8.290 nan 0.000 0.585 158 H N 0.918 119.914 119.070 -0.122 0.000 2.253 158 H HA -0.147 4.408 4.556 -0.003 0.000 0.299 158 H C 2.949 178.144 175.328 -0.222 0.000 1.064 158 H CA 3.168 59.108 56.048 -0.179 0.000 1.264 158 H CB -0.599 29.000 29.762 -0.272 0.000 1.371 158 H HN 0.305 nan 8.280 nan 0.000 0.493 159 T N -1.526 112.945 114.554 -0.139 0.000 2.918 159 T HA -0.224 4.125 4.350 -0.002 0.000 0.271 159 T C 1.943 176.545 174.700 -0.164 0.000 1.104 159 T CA 1.770 63.748 62.100 -0.203 0.000 1.114 159 T CB -0.336 68.397 68.868 -0.225 0.000 0.855 159 T HN 0.362 nan 8.240 nan 0.000 0.518 160 M N -0.329 119.192 119.600 -0.131 0.000 2.155 160 M HA 0.217 4.696 4.480 -0.002 0.000 0.258 160 M C 2.217 178.548 176.300 0.053 0.000 1.092 160 M CA 0.910 56.190 55.300 -0.034 0.000 1.153 160 M CB -0.510 32.083 32.600 -0.011 0.000 1.316 160 M HN 0.257 nan 8.290 nan 0.000 0.431 161 L N 0.563 121.816 121.223 0.051 0.000 2.034 161 L HA -0.256 4.083 4.340 -0.002 0.000 0.217 161 L C 2.081 179.013 176.870 0.104 0.000 1.077 161 L CA 2.181 57.068 54.840 0.078 0.000 0.769 161 L CB -0.831 41.283 42.059 0.092 0.000 0.890 161 L HN 0.125 nan 8.230 nan 0.000 0.435 162 F N -0.075 119.756 119.950 -0.198 0.000 2.075 162 F HA -0.134 4.392 4.527 -0.003 0.000 0.297 162 F C 2.601 178.332 175.800 -0.115 0.000 1.113 162 F CA 1.331 59.221 58.000 -0.183 0.000 1.218 162 F CB -1.539 37.312 39.000 -0.248 0.000 0.984 162 F HN 0.208 nan 8.300 nan 0.000 0.472 163 A N -0.241 122.658 122.820 0.132 0.000 1.997 163 A HA -0.169 4.150 4.320 -0.002 0.000 0.221 163 A C 2.375 179.972 177.584 0.023 0.000 1.172 163 A CA 2.224 54.317 52.037 0.093 0.000 0.645 163 A CB -1.230 17.866 19.000 0.160 0.000 0.813 163 A HN 0.221 nan 8.150 nan 0.000 0.454 164 V N -0.687 119.256 119.914 0.049 0.000 2.256 164 V HA -0.102 4.017 4.120 -0.002 0.000 0.240 164 V C 3.038 179.046 176.094 -0.143 0.000 1.036 164 V CA 1.613 63.898 62.300 -0.025 0.000 1.008 164 V CB -1.373 30.508 31.823 0.096 0.000 0.648 164 V HN 0.599 nan 8.190 nan 0.000 0.453 165 A N 0.617 123.368 122.820 -0.114 0.000 1.927 165 A HA -0.337 3.982 4.320 -0.002 0.000 0.220 165 A C 1.990 179.461 177.584 -0.188 0.000 1.185 165 A CA 2.649 54.589 52.037 -0.162 0.000 0.639 165 A CB -0.973 17.895 19.000 -0.220 0.000 0.820 165 A HN 0.609 nan 8.150 nan 0.000 0.451 166 N N -0.240 118.348 118.700 -0.186 0.000 2.149 166 N HA -0.127 4.612 4.740 -0.002 0.000 0.188 166 N C 1.706 177.083 175.510 -0.222 0.000 1.019 166 N CA 1.383 54.328 53.050 -0.176 0.000 0.857 166 N CB -0.244 38.169 38.487 -0.124 0.000 0.997 166 N HN 0.477 nan 8.380 nan 0.000 0.426 167 E N 0.166 120.170 120.200 -0.326 0.000 2.051 167 E HA -0.113 4.236 4.350 -0.002 0.000 0.192 167 E C 2.186 178.613 176.600 -0.289 0.000 0.991 167 E CA 0.657 56.788 56.400 -0.448 0.000 0.799 167 E CB -0.536 28.645 29.700 -0.865 0.000 0.748 167 E HN 0.370 nan 8.360 nan 0.000 0.449 168 C N 0.944 120.109 119.300 -0.224 0.000 2.398 168 C HA -0.151 4.309 4.460 -0.002 0.000 0.276 168 C C 2.843 177.758 174.990 -0.124 0.000 1.222 168 C CA 0.571 59.502 59.018 -0.146 0.000 1.746 168 C CB -1.324 26.347 27.740 -0.115 0.000 2.039 168 C HN 0.400 nan 8.230 nan 0.000 0.470 169 L N 0.758 121.903 121.223 -0.130 0.000 2.127 169 L HA -0.201 4.138 4.340 -0.002 0.000 0.211 169 L C 2.663 179.474 176.870 -0.098 0.000 1.089 169 L CA 1.649 56.425 54.840 -0.106 0.000 0.757 169 L CB -0.773 41.219 42.059 -0.110 0.000 0.899 169 L HN 0.485 nan 8.230 nan 0.000 0.434 170 K N 0.696 121.023 120.400 -0.121 0.000 2.217 170 K HA -0.093 4.226 4.320 -0.002 0.000 0.202 170 K C 1.904 178.453 176.600 -0.084 0.000 1.051 170 K CA 0.827 57.051 56.287 -0.105 0.000 0.952 170 K CB 0.161 32.580 32.500 -0.136 0.000 0.736 170 K HN 0.316 nan 8.250 nan 0.000 0.453 171 L N -0.766 120.403 121.223 -0.089 0.000 2.529 171 L HA 0.184 4.523 4.340 -0.002 0.000 0.223 171 L C 1.029 177.871 176.870 -0.047 0.000 1.113 171 L CA 0.503 55.305 54.840 -0.063 0.000 0.861 171 L CB 0.449 42.470 42.059 -0.063 0.000 1.012 171 L HN 0.504 nan 8.230 nan 0.000 0.461 172 G N 0.157 108.926 108.800 -0.051 0.000 2.131 172 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.223 172 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.223 172 G C 0.275 175.154 174.900 -0.036 0.000 0.990 172 G CA -0.003 45.073 45.100 -0.039 0.000 0.671 172 G HN 0.046 nan 8.290 nan 0.000 0.521 173 V N 0.274 120.161 119.914 -0.045 0.000 3.332 173 V HA 0.457 4.577 4.120 -0.002 0.000 0.305 173 V C 1.237 177.310 176.094 -0.035 0.000 1.114 173 V CA 0.988 63.265 62.300 -0.039 0.000 1.194 173 V CB 1.666 33.461 31.823 -0.048 0.000 1.027 173 V HN 0.712 nan 8.190 nan 0.000 0.492 174 S N 3.016 118.700 115.700 -0.026 0.000 2.594 174 S HA 0.518 4.988 4.470 -0.002 0.000 0.322 174 S C -0.672 173.914 174.600 -0.025 0.000 1.085 174 S CA -0.795 57.394 58.200 -0.018 0.000 1.116 174 S CB -0.101 63.101 63.200 0.002 0.000 0.979 174 S HN 0.423 nan 8.310 nan 0.000 0.465 175 I N 4.199 124.748 120.570 -0.036 0.000 2.472 175 I HA 0.376 4.545 4.170 -0.002 0.000 0.290 175 I C 0.480 176.576 176.117 -0.035 0.000 1.016 175 I CA -0.101 61.171 61.300 -0.046 0.000 1.348 175 I CB 1.026 38.990 38.000 -0.061 0.000 1.417 175 I HN 0.728 nan 8.210 nan 0.000 0.521 176 Q N 3.285 123.058 119.800 -0.044 0.000 3.048 176 Q HA 0.148 4.487 4.340 -0.002 0.000 0.337 176 Q C -0.742 175.232 176.000 -0.044 0.000 0.845 176 Q CA -0.646 55.138 55.803 -0.033 0.000 0.942 176 Q CB 1.086 29.810 28.738 -0.024 0.000 1.454 176 Q HN 0.746 nan 8.270 nan 0.000 0.392 177 D N 0.095 120.471 120.400 -0.040 0.000 2.319 177 D HA -0.089 4.550 4.640 -0.002 0.000 0.235 177 D C -0.094 176.192 176.300 -0.023 0.000 1.304 177 D CA -0.054 53.924 54.000 -0.037 0.000 0.894 177 D CB 0.549 41.328 40.800 -0.035 0.000 1.183 177 D HN 0.195 nan 8.370 nan 0.000 0.472 178 R N -1.492 118.998 120.500 -0.017 0.000 3.205 178 R HA -0.216 4.123 4.340 -0.002 0.000 0.249 178 R C -0.911 175.390 176.300 0.001 0.000 0.937 178 R CA 0.673 56.772 56.100 -0.001 0.000 0.641 178 R CB -1.539 28.765 30.300 0.007 0.000 1.114 178 R HN 0.516 nan 8.270 nan 0.000 0.451 179 K N 0.699 121.090 120.400 -0.016 0.000 2.589 179 K HA 0.232 4.551 4.320 -0.002 0.000 0.253 179 K C -1.418 175.155 176.600 -0.044 0.000 0.974 179 K CA -0.629 55.639 56.287 -0.031 0.000 0.835 179 K CB 1.535 33.990 32.500 -0.074 0.000 1.272 179 K HN 0.264 nan 8.250 nan 0.000 0.444 180 E N 2.712 122.902 120.200 -0.017 0.000 2.212 180 E HA 0.714 5.063 4.350 -0.002 0.000 0.268 180 E C -1.235 175.352 176.600 -0.021 0.000 0.902 180 E CA -1.043 55.355 56.400 -0.004 0.000 0.779 180 E CB 1.534 31.274 29.700 0.066 0.000 1.172 180 E HN 0.617 nan 8.360 nan 0.000 0.409 181 A N 4.653 127.456 122.820 -0.028 0.000 2.320 181 A HA 0.368 4.687 4.320 -0.002 0.000 0.287 181 A C 0.631 178.218 177.584 0.004 0.000 1.181 181 A CA -0.465 51.557 52.037 -0.025 0.000 0.831 181 A CB -0.200 18.779 19.000 -0.035 0.000 1.102 181 A HN 0.714 nan 8.150 nan 0.000 0.513 182 I N -0.785 119.785 120.570 -0.000 0.000 4.240 182 I HA 0.653 4.822 4.170 -0.002 0.000 0.331 182 I C 0.314 176.452 176.117 0.034 0.000 1.381 182 I CA 0.231 61.531 61.300 0.001 0.000 1.136 182 I CB 0.239 38.172 38.000 -0.112 0.000 1.137 182 I HN 0.613 nan 8.210 nan 0.000 0.411 183 A N 1.392 124.242 122.820 0.050 0.000 2.585 183 A HA 0.656 4.975 4.320 -0.002 0.000 0.299 183 A C -1.440 176.195 177.584 0.086 0.000 1.047 183 A CA -0.504 51.587 52.037 0.089 0.000 0.723 183 A CB 0.790 19.870 19.000 0.132 0.000 1.275 183 A HN 0.208 nan 8.150 nan 0.000 0.408 184 L N 1.561 122.837 121.223 0.089 0.000 2.399 184 L HA 0.606 4.945 4.340 -0.002 0.000 0.265 184 L C -0.403 176.370 176.870 -0.163 0.000 1.089 184 L CA -0.687 54.162 54.840 0.016 0.000 0.802 184 L CB 1.457 43.555 42.059 0.066 0.000 1.180 184 L HN 0.626 nan 8.230 nan 0.000 0.454 185 I N 1.360 121.693 120.570 -0.394 0.000 2.359 185 I HA 0.238 4.407 4.170 -0.002 0.000 0.284 185 I C -0.811 174.862 176.117 -0.739 0.000 1.018 185 I CA -0.556 60.120 61.300 -1.041 0.000 1.173 185 I CB 0.628 38.169 38.000 -0.764 0.000 1.326 185 I HN 0.600 nan 8.210 nan 0.000 0.462 186 H N 3.669 122.384 119.070 -0.593 0.000 2.679 186 H HA 0.709 5.264 4.556 -0.002 0.000 0.367 186 H C -1.037 174.072 175.328 -0.364 0.000 1.162 186 H CA -1.088 54.702 56.048 -0.431 0.000 1.181 186 H CB 1.554 31.222 29.762 -0.155 0.000 1.693 186 H HN 0.511 nan 8.280 nan 0.000 0.538 187 Q N 1.656 121.264 119.800 -0.321 0.000 2.275 187 Q HA 0.213 4.552 4.340 -0.002 0.000 0.258 187 Q C -1.334 174.646 176.000 -0.033 0.000 0.960 187 Q CA -0.655 55.081 55.803 -0.112 0.000 0.801 187 Q CB 0.963 29.625 28.738 -0.127 0.000 1.302 187 Q HN 0.919 nan 8.270 nan 0.000 0.433 188 D N 3.085 123.518 120.400 0.055 0.000 2.718 188 D HA -0.163 4.476 4.640 -0.002 0.000 0.242 188 D C 0.357 176.674 176.300 0.028 0.000 1.123 188 D CA 1.416 55.447 54.000 0.053 0.000 0.690 188 D CB -1.523 39.325 40.800 0.081 0.000 1.059 188 D HN 1.130 nan 8.370 nan 0.000 0.429 189 G N 0.532 109.327 108.800 -0.008 0.000 2.393 189 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.299 189 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.299 189 G C -0.048 174.856 174.900 0.007 0.000 0.990 189 G CA 1.062 46.141 45.100 -0.036 0.000 1.118 189 G HN 0.564 nan 8.290 nan 0.000 0.513 190 K N -0.883 119.510 120.400 -0.013 0.000 2.525 190 K HA 0.455 4.774 4.320 -0.002 0.000 0.254 190 K C -0.702 175.856 176.600 -0.069 0.000 0.934 190 K CA -0.870 55.446 56.287 0.049 0.000 0.802 190 K CB 2.138 34.754 32.500 0.194 0.000 1.295 190 K HN 0.215 nan 8.250 nan 0.000 0.433 191 C N 3.791 123.151 119.300 0.100 0.000 2.265 191 C HA 0.375 4.834 4.460 -0.002 0.000 0.332 191 C C 0.767 175.941 174.990 0.306 0.000 1.248 191 C CA -0.299 58.776 59.018 0.096 0.000 1.727 191 C CB -1.081 26.739 27.740 0.133 0.000 2.348 191 C HN 0.948 nan 8.230 nan 0.000 0.519 192 Y N 4.264 124.576 120.300 0.021 0.000 2.478 192 Y HA 0.340 4.889 4.550 -0.002 0.000 0.261 192 Y C 1.699 177.605 175.900 0.010 0.000 1.127 192 Y CA 0.024 58.133 58.100 0.015 0.000 1.288 192 Y CB 0.410 38.851 38.460 -0.032 0.000 1.084 192 Y HN 0.945 nan 8.280 nan 0.000 0.530 193 G N 0.313 109.194 108.800 0.135 0.000 2.439 193 G HA2 0.412 4.371 3.960 -0.002 0.000 0.186 193 G HA3 0.412 4.371 3.960 -0.002 0.000 0.186 193 G C -1.855 173.065 174.900 0.034 0.000 1.260 193 G CA -0.336 44.820 45.100 0.094 0.000 1.020 193 G HN 0.252 nan 8.290 nan 0.000 0.470 194 A N -1.715 121.140 122.820 0.059 0.000 2.593 194 A HA 0.846 5.165 4.320 -0.002 0.000 0.290 194 A C -1.347 176.286 177.584 0.083 0.000 1.126 194 A CA -0.184 51.876 52.037 0.038 0.000 0.695 194 A CB 1.594 20.613 19.000 0.031 0.000 1.290 194 A HN 1.718 nan 8.150 nan 0.000 0.414 195 V N 0.988 120.948 119.914 0.076 0.000 2.370 195 V HA 0.524 4.643 4.120 -0.002 0.000 0.283 195 V C -0.432 175.711 176.094 0.080 0.000 1.023 195 V CA -0.339 62.023 62.300 0.105 0.000 0.857 195 V CB 1.196 33.089 31.823 0.118 0.000 0.985 195 V HN 0.661 nan 8.190 nan 0.000 0.443 196 V N 5.408 125.394 119.914 0.120 0.000 2.715 196 V HA 0.600 4.719 4.120 -0.002 0.000 0.310 196 V C -0.053 176.073 176.094 0.054 0.000 1.054 196 V CA -0.938 61.400 62.300 0.062 0.000 0.928 196 V CB 2.069 33.919 31.823 0.045 0.000 1.007 196 V HN 0.877 nan 8.190 nan 0.000 0.437 197 R N 2.211 122.715 120.500 0.007 0.000 2.371 197 R HA 0.275 4.614 4.340 -0.002 0.000 0.312 197 R C -0.535 175.786 176.300 0.034 0.000 0.980 197 R CA -0.555 55.546 56.100 0.002 0.000 0.867 197 R CB 0.849 31.103 30.300 -0.077 0.000 1.163 197 R HN 0.801 nan 8.270 nan 0.000 0.492 198 D N 5.922 126.354 120.400 0.052 0.000 2.376 198 D HA -0.058 4.581 4.640 -0.002 0.000 0.278 198 D C 1.415 177.750 176.300 0.059 0.000 1.384 198 D CA 0.284 54.318 54.000 0.056 0.000 1.033 198 D CB 0.685 41.523 40.800 0.064 0.000 1.102 198 D HN 0.671 nan 8.370 nan 0.000 0.530 199 L N 3.226 124.484 121.223 0.057 0.000 2.151 199 L HA -0.262 4.077 4.340 -0.002 0.000 0.215 199 L C 2.060 178.967 176.870 0.063 0.000 1.084 199 L CA 0.869 55.749 54.840 0.066 0.000 0.764 199 L CB -0.408 41.681 42.059 0.050 0.000 0.891 199 L HN 0.350 nan 8.230 nan 0.000 0.435 200 V N -0.520 119.431 119.914 0.061 0.000 2.339 200 V HA -0.187 3.932 4.120 -0.002 0.000 0.234 200 V C 2.612 178.772 176.094 0.110 0.000 1.053 200 V CA 2.019 64.364 62.300 0.074 0.000 1.042 200 V CB -0.814 31.043 31.823 0.056 0.000 0.678 200 V HN 0.559 nan 8.190 nan 0.000 0.475 201 T N -1.394 113.210 114.554 0.082 0.000 2.881 201 T HA 0.018 4.367 4.350 -0.002 0.000 0.270 201 T C 1.647 176.411 174.700 0.106 0.000 1.068 201 T CA 1.519 63.663 62.100 0.075 0.000 1.131 201 T CB -0.330 68.561 68.868 0.039 0.000 0.871 201 T HN 1.249 nan 8.240 nan 0.000 0.479 202 G N 2.223 111.082 108.800 0.097 0.000 2.179 202 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.260 202 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.260 202 G C -0.329 174.604 174.900 0.054 0.000 0.977 202 G CA 0.175 45.329 45.100 0.089 0.000 0.641 202 G HN 0.972 nan 8.290 nan 0.000 0.533 203 D N 0.531 120.959 120.400 0.047 0.000 2.193 203 D HA 0.549 5.189 4.640 -0.002 0.000 0.249 203 D C 0.560 176.881 176.300 0.034 0.000 1.034 203 D CA -1.186 52.833 54.000 0.032 0.000 0.902 203 D CB 0.857 41.673 40.800 0.027 0.000 1.182 203 D HN 0.059 nan 8.370 nan 0.000 0.436 204 I N 1.254 121.839 120.570 0.025 0.000 2.441 204 I HA 0.279 4.448 4.170 -0.002 0.000 0.287 204 I C 0.436 176.584 176.117 0.053 0.000 1.049 204 I CA -0.485 60.836 61.300 0.035 0.000 1.381 204 I CB -0.167 37.846 38.000 0.022 0.000 1.409 204 I HN 0.420 nan 8.210 nan 0.000 0.523 205 I N 4.222 124.846 120.570 0.091 0.000 2.785 205 I HA 0.609 4.778 4.170 -0.002 0.000 0.302 205 I C 0.004 176.189 176.117 0.114 0.000 1.069 205 I CA -0.987 60.361 61.300 0.081 0.000 1.045 205 I CB 2.223 40.289 38.000 0.111 0.000 1.236 205 I HN 0.610 nan 8.210 nan 0.000 0.429 206 A N 4.569 127.404 122.820 0.025 0.000 2.260 206 A HA 0.635 4.954 4.320 -0.002 0.000 0.314 206 A C -1.517 176.053 177.584 -0.023 0.000 1.257 206 A CA -0.195 51.873 52.037 0.052 0.000 0.871 206 A CB 0.141 19.158 19.000 0.029 0.000 1.166 206 A HN 0.562 nan 8.150 nan 0.000 0.522 207 Y N 2.360 122.667 120.300 0.011 0.000 2.417 207 Y HA 0.418 4.967 4.550 -0.003 0.000 0.336 207 Y C 0.514 176.418 175.900 0.007 0.000 0.961 207 Y CA -0.393 57.710 58.100 0.005 0.000 1.215 207 Y CB 1.678 40.134 38.460 -0.007 0.000 1.120 207 Y HN 0.649 nan 8.280 nan 0.000 0.499 208 V N 0.883 120.849 119.914 0.087 0.000 2.713 208 V HA 1.037 5.156 4.120 -0.002 0.000 0.307 208 V C -0.359 175.744 176.094 0.015 0.000 1.052 208 V CA -0.776 61.585 62.300 0.101 0.000 0.967 208 V CB 1.420 33.329 31.823 0.143 0.000 1.019 208 V HN 0.840 nan 8.190 nan 0.000 0.459 209 A N 2.780 125.610 122.820 0.016 0.000 2.586 209 A HA 0.476 4.795 4.320 -0.002 0.000 0.296 209 A C 0.278 177.864 177.584 0.004 0.000 1.040 209 A CA -0.274 51.680 52.037 -0.139 0.000 0.701 209 A CB 0.921 19.807 19.000 -0.191 0.000 1.277 209 A HN 0.863 nan 8.150 nan 0.000 0.413 210 K N 0.651 121.034 120.400 -0.028 0.000 2.034 210 K HA -0.100 4.219 4.320 -0.002 0.000 0.214 210 K C 1.186 177.845 176.600 0.099 0.000 1.051 210 K CA 1.863 58.148 56.287 -0.005 0.000 0.931 210 K CB -0.161 32.279 32.500 -0.100 0.000 0.715 210 K HN 0.847 nan 8.250 nan 0.000 0.446 211 G N -0.253 108.566 108.800 0.033 0.000 2.601 211 G HA2 0.495 4.454 3.960 -0.002 0.000 0.317 211 G HA3 0.495 4.454 3.960 -0.002 0.000 0.317 211 G C -1.100 174.009 174.900 0.347 0.000 1.246 211 G CA -0.447 44.781 45.100 0.213 0.000 1.012 211 G HN 0.050 nan 8.290 nan 0.000 0.494 212 T N 0.137 115.039 114.554 0.579 0.000 3.933 212 T HA 0.285 4.634 4.350 -0.002 0.000 0.357 212 T C -1.051 173.724 174.700 0.125 0.000 1.077 212 T CA -0.390 61.912 62.100 0.336 0.000 1.082 212 T CB 0.937 69.925 68.868 0.199 0.000 1.158 212 T HN 0.535 nan 8.240 nan 0.000 0.472 213 L N 4.337 125.489 121.223 -0.118 0.000 2.329 213 L HA 0.746 5.085 4.340 -0.002 0.000 0.279 213 L C -1.147 175.626 176.870 -0.161 0.000 1.014 213 L CA -1.101 53.530 54.840 -0.349 0.000 0.814 213 L CB 0.974 42.551 42.059 -0.804 0.000 1.257 213 L HN 0.658 nan 8.230 nan 0.000 0.424 214 I N 4.928 125.423 120.570 -0.125 0.000 2.382 214 I HA 0.419 4.588 4.170 -0.002 0.000 0.286 214 I C -0.120 175.942 176.117 -0.091 0.000 1.002 214 I CA -0.358 60.892 61.300 -0.083 0.000 1.135 214 I CB 1.821 39.791 38.000 -0.050 0.000 1.288 214 I HN 0.723 nan 8.210 nan 0.000 0.448 215 A N 3.589 126.359 122.820 -0.083 0.000 3.258 215 A HA 0.289 4.608 4.320 -0.002 0.000 0.318 215 A C 0.682 178.235 177.584 -0.051 0.000 0.990 215 A CA -0.341 51.652 52.037 -0.073 0.000 0.885 215 A CB -0.142 18.808 19.000 -0.084 0.000 1.090 215 A HN 0.730 nan 8.150 nan 0.000 0.479 216 T N -1.393 113.136 114.554 -0.043 0.000 3.272 216 T HA 0.446 4.795 4.350 -0.002 0.000 0.250 216 T C 1.045 175.725 174.700 -0.032 0.000 1.082 216 T CA 0.866 62.947 62.100 -0.033 0.000 0.968 216 T CB -0.843 68.009 68.868 -0.027 0.000 1.015 216 T HN 2.133 nan 8.240 nan 0.000 0.563 217 G N 0.399 109.176 108.800 -0.038 0.000 2.939 217 G HA2 0.139 4.098 3.960 -0.002 0.000 0.278 217 G HA3 0.139 4.098 3.960 -0.002 0.000 0.278 217 G C 0.432 175.274 174.900 -0.096 0.000 1.487 217 G CA -0.546 44.519 45.100 -0.058 0.000 0.935 217 G HN 1.013 nan 8.290 nan 0.000 0.553 218 G N -0.989 107.689 108.800 -0.204 0.000 2.777 218 G HA2 0.447 4.406 3.960 -0.002 0.000 0.286 218 G HA3 0.447 4.406 3.960 -0.002 0.000 0.286 218 G C 0.512 175.307 174.900 -0.176 0.000 1.283 218 G CA 0.962 45.850 45.100 -0.353 0.000 1.060 218 G HN 1.974 nan 8.290 nan 0.000 0.641 219 Y N -3.090 117.086 120.300 -0.207 0.000 2.738 219 Y HA 0.481 5.030 4.550 -0.002 0.000 0.249 219 Y C 1.822 177.665 175.900 -0.096 0.000 1.153 219 Y CA -0.323 57.699 58.100 -0.130 0.000 1.165 219 Y CB -0.291 38.112 38.460 -0.095 0.000 1.235 219 Y HN 0.502 nan 8.280 nan 0.000 0.559 220 G N 1.291 109.954 108.800 -0.229 0.000 2.532 220 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.222 220 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.222 220 G C 1.706 176.602 174.900 -0.008 0.000 1.102 220 G CA 0.535 45.512 45.100 -0.206 0.000 0.742 220 G HN 0.215 nan 8.290 nan 0.000 0.577 221 R N 0.429 120.934 120.500 0.007 0.000 2.323 221 R HA 0.081 4.420 4.340 -0.002 0.000 0.198 221 R C 2.397 178.749 176.300 0.086 0.000 0.988 221 R CA 0.346 56.466 56.100 0.034 0.000 1.041 221 R CB -0.452 29.841 30.300 -0.012 0.000 0.926 221 R HN 0.756 nan 8.270 nan 0.000 0.476 222 I N -3.057 117.603 120.570 0.150 0.000 3.001 222 I HA -0.034 4.135 4.170 -0.002 0.000 0.268 222 I C 0.012 176.136 176.117 0.011 0.000 1.267 222 I CA 0.502 61.849 61.300 0.078 0.000 1.472 222 I CB -0.262 37.788 38.000 0.084 0.000 1.089 222 I HN -0.221 nan 8.210 nan 0.000 0.468 223 Y N 1.515 121.820 120.300 0.009 0.000 2.403 223 Y HA 0.318 4.867 4.550 -0.002 0.000 0.323 223 Y C 1.432 177.339 175.900 0.011 0.000 1.226 223 Y CA -0.677 57.432 58.100 0.014 0.000 1.235 223 Y CB 1.401 39.847 38.460 -0.024 0.000 1.248 223 Y HN -0.189 nan 8.280 nan 0.000 0.489 224 K N 0.803 121.304 120.400 0.168 0.000 2.044 224 K HA 0.002 4.321 4.320 -0.002 0.000 0.204 224 K C -0.477 176.188 176.600 0.108 0.000 1.049 224 K CA 1.009 57.363 56.287 0.111 0.000 0.945 224 K CB 0.021 32.580 32.500 0.097 0.000 0.724 224 K HN 0.663 nan 8.250 nan 0.000 0.440 225 N N 0.886 119.671 118.700 0.143 0.000 2.589 225 N HA 0.099 4.838 4.740 -0.002 0.000 0.232 225 N C -1.354 174.188 175.510 0.053 0.000 1.015 225 N CA -0.197 52.914 53.050 0.102 0.000 0.931 225 N CB 1.889 40.458 38.487 0.138 0.000 1.150 225 N HN 0.071 nan 8.380 nan 0.000 0.512 226 T N -1.251 113.306 114.554 0.004 0.000 2.896 226 T HA 0.378 4.727 4.350 -0.002 0.000 0.297 226 T C 1.019 175.689 174.700 -0.050 0.000 1.108 226 T CA -0.606 61.456 62.100 -0.062 0.000 1.004 226 T CB 1.060 69.874 68.868 -0.090 0.000 1.159 226 T HN 0.440 nan 8.240 nan 0.000 0.499 227 T N 0.138 114.667 114.554 -0.041 0.000 3.057 227 T HA 0.244 4.593 4.350 -0.002 0.000 0.254 227 T C 0.659 175.364 174.700 0.008 0.000 1.094 227 T CA -0.069 62.032 62.100 0.001 0.000 1.088 227 T CB -0.634 68.268 68.868 0.057 0.000 0.934 227 T HN 0.655 nan 8.240 nan 0.000 0.497 228 N N 1.933 120.564 118.700 -0.116 0.000 2.441 228 N HA 0.421 5.160 4.740 -0.002 0.000 0.251 228 N C 0.323 175.605 175.510 -0.379 0.000 1.242 228 N CA -0.362 52.437 53.050 -0.418 0.000 0.898 228 N CB 0.469 38.709 38.487 -0.413 0.000 1.100 228 N HN 0.478 nan 8.380 nan 0.000 0.443 229 A N 0.971 123.418 122.820 -0.623 0.000 2.409 229 A HA 0.041 4.360 4.320 -0.002 0.000 0.246 229 A C 1.434 178.924 177.584 -0.157 0.000 1.099 229 A CA -0.493 51.428 52.037 -0.192 0.000 0.789 229 A CB 0.065 19.053 19.000 -0.020 0.000 1.053 229 A HN 0.664 nan 8.150 nan 0.000 0.503 230 V N -0.808 119.063 119.914 -0.073 0.000 3.541 230 V HA 0.058 4.177 4.120 -0.002 0.000 0.272 230 V C 0.903 176.966 176.094 -0.052 0.000 1.215 230 V CA 1.392 63.659 62.300 -0.056 0.000 1.176 230 V CB -1.411 30.393 31.823 -0.032 0.000 0.854 230 V HN 1.093 nan 8.190 nan 0.000 0.496 231 V N -4.209 115.666 119.914 -0.064 0.000 3.070 231 V HA 0.443 4.562 4.120 -0.002 0.000 0.345 231 V C 0.512 176.565 176.094 -0.069 0.000 1.403 231 V CA -0.216 62.054 62.300 -0.049 0.000 1.155 231 V CB -0.845 30.962 31.823 -0.026 0.000 1.140 231 V HN 0.410 nan 8.190 nan 0.000 0.505 232 C N 1.477 120.710 119.300 -0.112 0.000 2.503 232 C HA 0.476 4.936 4.460 -0.002 0.000 0.356 232 C C 1.291 176.235 174.990 -0.077 0.000 1.168 232 C CA -0.211 58.728 59.018 -0.131 0.000 1.655 232 C CB -1.364 26.216 27.740 -0.265 0.000 1.660 232 C HN 0.667 nan 8.230 nan 0.000 0.484 233 E N 0.322 120.500 120.200 -0.037 0.000 2.498 233 E HA 0.186 4.535 4.350 -0.002 0.000 0.203 233 E C 1.686 178.293 176.600 0.013 0.000 1.013 233 E CA 0.298 56.693 56.400 -0.009 0.000 0.927 233 E CB 0.393 30.082 29.700 -0.018 0.000 1.012 233 E HN 0.796 nan 8.360 nan 0.000 0.482 234 G N 2.367 111.179 108.800 0.021 0.000 2.203 234 G HA2 -0.392 3.567 3.960 -0.002 0.000 0.263 234 G HA3 -0.392 3.567 3.960 -0.002 0.000 0.263 234 G C 1.140 176.028 174.900 -0.021 0.000 1.012 234 G CA 0.990 46.106 45.100 0.026 0.000 0.749 234 G HN 0.433 nan 8.290 nan 0.000 0.512 235 T N -2.567 111.979 114.554 -0.014 0.000 2.720 235 T HA 0.006 4.355 4.350 -0.002 0.000 0.268 235 T C 2.539 177.229 174.700 -0.016 0.000 1.037 235 T CA 1.793 63.888 62.100 -0.009 0.000 1.144 235 T CB -0.657 68.224 68.868 0.022 0.000 0.864 235 T HN 1.212 nan 8.240 nan 0.000 0.444 236 G N 0.987 109.778 108.800 -0.015 0.000 2.432 236 G HA2 -0.162 3.797 3.960 -0.002 0.000 0.219 236 G HA3 -0.162 3.797 3.960 -0.002 0.000 0.219 236 G C 1.685 176.567 174.900 -0.031 0.000 1.135 236 G CA 1.339 46.427 45.100 -0.020 0.000 0.767 236 G HN 0.537 nan 8.290 nan 0.000 0.550 237 T N 1.544 116.075 114.554 -0.039 0.000 2.737 237 T HA 0.064 4.413 4.350 -0.002 0.000 0.265 237 T C 2.863 177.512 174.700 -0.085 0.000 1.038 237 T CA 1.411 63.474 62.100 -0.061 0.000 1.144 237 T CB -0.418 68.397 68.868 -0.089 0.000 0.866 237 T HN 0.363 nan 8.240 nan 0.000 0.434 238 A N 2.113 124.873 122.820 -0.100 0.000 1.917 238 A HA -0.129 4.190 4.320 -0.002 0.000 0.219 238 A C 2.300 179.819 177.584 -0.108 0.000 1.182 238 A CA 1.916 53.875 52.037 -0.130 0.000 0.633 238 A CB -0.962 17.962 19.000 -0.127 0.000 0.819 238 A HN 0.757 nan 8.150 nan 0.000 0.448 239 I N -3.466 117.070 120.570 -0.057 0.000 2.676 239 I HA 0.065 4.234 4.170 -0.002 0.000 0.259 239 I C 2.153 178.268 176.117 -0.005 0.000 1.194 239 I CA 1.282 62.567 61.300 -0.025 0.000 1.473 239 I CB -0.276 37.728 38.000 0.006 0.000 1.096 239 I HN 0.170 nan 8.210 nan 0.000 0.443 240 A N 1.552 124.363 122.820 -0.016 0.000 2.072 240 A HA 0.087 4.406 4.320 -0.002 0.000 0.216 240 A C 2.331 179.911 177.584 -0.008 0.000 1.156 240 A CA 0.884 52.921 52.037 -0.000 0.000 0.701 240 A CB -0.484 18.508 19.000 -0.012 0.000 0.816 240 A HN 0.599 nan 8.150 nan 0.000 0.458 241 L N -0.945 120.255 121.223 -0.038 0.000 2.209 241 L HA 0.048 4.387 4.340 -0.002 0.000 0.207 241 L C 1.877 178.716 176.870 -0.051 0.000 1.094 241 L CA 1.126 55.944 54.840 -0.036 0.000 0.790 241 L CB -0.187 41.826 42.059 -0.076 0.000 0.932 241 L HN 0.382 nan 8.230 nan 0.000 0.447 242 E N -0.542 119.602 120.200 -0.094 0.000 2.478 242 E HA -0.137 4.212 4.350 -0.002 0.000 0.198 242 E C 1.703 178.319 176.600 0.027 0.000 1.046 242 E CA 1.095 57.431 56.400 -0.106 0.000 0.870 242 E CB 0.114 29.739 29.700 -0.125 0.000 0.818 242 E HN 0.660 nan 8.360 nan 0.000 0.527 243 T N -3.330 111.269 114.554 0.075 0.000 3.067 243 T HA 0.098 4.447 4.350 -0.002 0.000 0.257 243 T C 1.664 176.362 174.700 -0.002 0.000 1.105 243 T CA 0.536 62.725 62.100 0.147 0.000 1.104 243 T CB 0.223 69.167 68.868 0.126 0.000 0.925 243 T HN 0.195 nan 8.240 nan 0.000 0.498 244 G N 1.180 109.997 108.800 0.029 0.000 2.187 244 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.261 244 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.261 244 G C 0.634 175.526 174.900 -0.013 0.000 1.000 244 G CA 0.726 45.856 45.100 0.050 0.000 0.718 244 G HN 0.621 nan 8.290 nan 0.000 0.519 245 I N -0.568 119.965 120.570 -0.062 0.000 3.971 245 I HA 0.393 4.562 4.170 -0.002 0.000 0.303 245 I C 1.690 177.782 176.117 -0.042 0.000 1.233 245 I CA 0.541 61.795 61.300 -0.077 0.000 1.346 245 I CB 0.152 38.059 38.000 -0.155 0.000 1.273 245 I HN 0.329 nan 8.210 nan 0.000 0.448 246 A N 1.083 123.883 122.820 -0.032 0.000 2.264 246 A HA 0.671 4.990 4.320 -0.002 0.000 0.304 246 A C -0.569 177.009 177.584 -0.009 0.000 1.100 246 A CA -0.160 51.864 52.037 -0.022 0.000 0.839 246 A CB 0.670 19.657 19.000 -0.022 0.000 1.121 246 A HN 0.262 nan 8.150 nan 0.000 0.496 247 Q N 0.199 119.993 119.800 -0.011 0.000 2.394 247 Q HA 0.563 4.902 4.340 -0.002 0.000 0.273 247 Q C -1.347 174.645 176.000 -0.014 0.000 1.089 247 Q CA -0.936 54.862 55.803 -0.009 0.000 0.812 247 Q CB 2.035 30.765 28.738 -0.013 0.000 1.353 247 Q HN 0.491 nan 8.270 nan 0.000 0.438 248 L N 1.120 122.331 121.223 -0.021 0.000 2.334 248 L HA 0.663 5.002 4.340 -0.002 0.000 0.277 248 L C 0.591 177.444 176.870 -0.029 0.000 1.075 248 L CA 0.025 54.846 54.840 -0.032 0.000 0.804 248 L CB 0.769 42.791 42.059 -0.062 0.000 1.174 248 L HN 0.792 nan 8.230 nan 0.000 0.438 249 G N 0.910 109.701 108.800 -0.015 0.000 2.420 249 G HA2 0.341 4.300 3.960 -0.002 0.000 0.331 249 G HA3 0.341 4.300 3.960 -0.002 0.000 0.331 249 G C 0.100 174.982 174.900 -0.029 0.000 1.168 249 G CA -0.528 44.566 45.100 -0.009 0.000 0.936 249 G HN 0.721 nan 8.290 nan 0.000 0.479 250 N N 0.876 119.554 118.700 -0.037 0.000 2.702 250 N HA -0.163 4.576 4.740 -0.002 0.000 0.261 250 N C 1.476 176.935 175.510 -0.085 0.000 0.965 250 N CA 0.402 53.389 53.050 -0.105 0.000 0.795 250 N CB -0.272 38.010 38.487 -0.342 0.000 0.909 250 N HN 0.401 nan 8.380 nan 0.000 0.546 251 M N 0.066 119.642 119.600 -0.040 0.000 2.346 251 M HA -0.143 4.336 4.480 -0.002 0.000 0.263 251 M C 1.964 178.288 176.300 0.041 0.000 1.064 251 M CA 1.456 56.742 55.300 -0.023 0.000 1.083 251 M CB -0.385 32.157 32.600 -0.096 0.000 1.399 251 M HN 0.383 nan 8.290 nan 0.000 0.435 252 E N -0.337 119.864 120.200 0.001 0.000 2.489 252 E HA 0.118 4.467 4.350 -0.002 0.000 0.193 252 E C 0.009 176.611 176.600 0.003 0.000 1.057 252 E CA 0.141 56.545 56.400 0.007 0.000 0.866 252 E CB -0.254 29.394 29.700 -0.088 0.000 0.916 252 E HN 0.248 nan 8.360 nan 0.000 0.500 253 A N 1.656 124.436 122.820 -0.065 0.000 2.506 253 A HA 0.464 4.783 4.320 -0.002 0.000 0.320 253 A C -0.450 177.116 177.584 -0.029 0.000 1.424 253 A CA -0.556 51.410 52.037 -0.120 0.000 1.044 253 A CB 0.313 18.994 19.000 -0.531 0.000 1.140 253 A HN 0.069 nan 8.150 nan 0.000 0.538 254 V N 3.532 123.491 119.914 0.075 0.000 2.409 254 V HA 0.297 4.416 4.120 -0.002 0.000 0.291 254 V C 0.147 176.270 176.094 0.048 0.000 1.020 254 V CA -0.555 61.718 62.300 -0.044 0.000 0.848 254 V CB 1.408 33.194 31.823 -0.061 0.000 0.990 254 V HN 0.952 nan 8.190 nan 0.000 0.430 255 Q N 3.288 123.052 119.800 -0.059 0.000 2.261 255 Q HA 0.530 4.869 4.340 -0.002 0.000 0.252 255 Q C -1.674 174.312 176.000 -0.024 0.000 0.915 255 Q CA -0.382 55.481 55.803 0.101 0.000 0.915 255 Q CB 0.976 29.789 28.738 0.126 0.000 1.204 255 Q HN 0.597 nan 8.270 nan 0.000 0.421 256 F N 2.124 122.066 119.950 -0.013 0.000 2.469 256 F HA 0.300 4.826 4.527 -0.001 0.000 0.332 256 F C 0.239 176.067 175.800 0.047 0.000 1.103 256 F CA -0.730 57.264 58.000 -0.010 0.000 0.979 256 F CB 1.344 40.298 39.000 -0.077 0.000 1.137 256 F HN 0.524 nan 8.300 nan 0.000 0.463 257 H N 5.248 124.378 119.070 0.099 0.000 2.467 257 H HA 0.237 4.792 4.556 -0.001 0.000 0.326 257 H C -1.858 173.443 175.328 -0.045 0.000 1.094 257 H CA -2.106 53.924 56.048 -0.031 0.000 1.253 257 H CB 2.469 32.088 29.762 -0.239 0.000 1.439 257 H HN 0.297 nan 8.280 nan 0.000 0.479 258 P HA -0.109 nan 4.420 nan 0.000 0.217 258 P C 0.687 177.836 177.300 -0.252 0.000 1.150 258 P CA 1.264 64.156 63.100 -0.348 0.000 0.832 258 P CB 0.205 31.665 31.700 -0.400 0.000 0.787 259 T N -4.446 109.937 114.554 -0.285 0.000 3.316 259 T HA 0.438 4.787 4.350 -0.002 0.000 0.253 259 T C -2.893 171.844 174.700 0.063 0.000 0.995 259 T CA -2.039 60.017 62.100 -0.072 0.000 1.031 259 T CB -0.090 68.735 68.868 -0.072 0.000 1.125 259 T HN 0.008 nan 8.240 nan 0.000 0.539 260 P HA 0.165 nan 4.420 nan 0.000 0.287 260 P C 0.445 177.750 177.300 0.009 0.000 1.307 260 P CA -0.811 62.316 63.100 0.046 0.000 0.777 260 P CB 0.542 32.269 31.700 0.046 0.000 0.883 261 L N 5.920 127.125 121.223 -0.031 0.000 2.878 261 L HA -0.078 4.261 4.340 -0.002 0.000 0.285 261 L C -0.403 176.440 176.870 -0.045 0.000 1.090 261 L CA 0.790 55.599 54.840 -0.051 0.000 1.030 261 L CB -1.237 40.770 42.059 -0.087 0.000 1.431 261 L HN 0.329 nan 8.230 nan 0.000 0.456 262 F N 9.190 129.021 119.950 -0.198 0.000 2.443 262 F HA 0.375 4.901 4.527 -0.001 0.000 0.353 262 F C -1.414 174.227 175.800 -0.265 0.000 1.101 262 F CA -1.760 56.114 58.000 -0.210 0.000 1.226 262 F CB 0.787 39.653 39.000 -0.223 0.000 1.140 262 F HN 0.439 nan 8.300 nan 0.000 0.557 263 P HA -0.013 nan 4.420 nan 0.000 0.259 263 P C 1.278 178.378 177.300 -0.335 0.000 1.233 263 P CA 0.923 63.490 63.100 -0.888 0.000 0.827 263 P CB 0.161 31.097 31.700 -1.273 0.000 1.154 264 S N 0.688 116.210 115.700 -0.296 0.000 2.392 264 S HA -0.094 4.375 4.470 -0.002 0.000 0.232 264 S C 1.890 176.408 174.600 -0.137 0.000 1.041 264 S CA 1.858 59.946 58.200 -0.187 0.000 1.026 264 S CB -1.853 61.229 63.200 -0.197 0.000 0.845 264 S HN 0.331 nan 8.310 nan 0.000 0.465 265 G N 0.678 109.410 108.800 -0.114 0.000 2.157 265 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.248 265 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.248 265 G C 0.019 174.855 174.900 -0.108 0.000 0.979 265 G CA 0.078 45.138 45.100 -0.067 0.000 0.650 265 G HN 0.644 nan 8.290 nan 0.000 0.529 266 I N 1.332 121.792 120.570 -0.184 0.000 2.517 266 I HA 0.249 4.418 4.170 -0.002 0.000 0.285 266 I C 1.233 177.245 176.117 -0.175 0.000 1.106 266 I CA -0.830 60.329 61.300 -0.235 0.000 1.402 266 I CB 0.716 38.444 38.000 -0.453 0.000 1.399 266 I HN 0.186 nan 8.210 nan 0.000 0.535 267 L N 7.997 129.127 121.223 -0.156 0.000 2.516 267 L HA 0.010 4.349 4.340 -0.002 0.000 0.288 267 L C -0.563 176.229 176.870 -0.130 0.000 1.246 267 L CA 0.770 55.505 54.840 -0.175 0.000 0.844 267 L CB 0.244 42.164 42.059 -0.231 0.000 1.106 267 L HN 0.429 nan 8.230 nan 0.000 0.509 268 L N 4.654 125.821 121.223 -0.095 0.000 2.529 268 L HA 0.273 4.612 4.340 -0.002 0.000 0.258 268 L C 0.081 176.951 176.870 0.001 0.000 1.032 268 L CA 0.120 54.940 54.840 -0.033 0.000 0.899 268 L CB 0.935 42.992 42.059 -0.003 0.000 1.174 268 L HN 0.844 nan 8.230 nan 0.000 0.458 269 T N 0.463 115.002 114.554 -0.025 0.000 2.726 269 T HA -0.204 4.145 4.350 -0.002 0.000 0.356 269 T C 1.173 175.899 174.700 0.043 0.000 1.048 269 T CA 1.209 63.319 62.100 0.017 0.000 1.132 269 T CB 0.477 69.370 68.868 0.042 0.000 1.071 269 T HN 0.761 nan 8.240 nan 0.000 0.519 270 E N 0.769 120.988 120.200 0.031 0.000 2.447 270 E HA 0.183 4.532 4.350 -0.002 0.000 0.195 270 E C 2.086 178.590 176.600 -0.159 0.000 1.028 270 E CA 0.543 56.813 56.400 -0.217 0.000 0.876 270 E CB -0.629 28.613 29.700 -0.764 0.000 0.885 270 E HN 0.865 nan 8.360 nan 0.000 0.500 271 G N 0.204 109.066 108.800 0.103 0.000 2.535 271 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.218 271 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.218 271 G C 1.471 176.362 174.900 -0.014 0.000 1.122 271 G CA 0.633 45.789 45.100 0.095 0.000 0.769 271 G HN 0.345 nan 8.290 nan 0.000 0.549 272 C N -0.043 119.241 119.300 -0.026 0.000 2.413 272 C HA -0.035 4.424 4.460 -0.002 0.000 0.277 272 C C 3.020 177.982 174.990 -0.048 0.000 1.228 272 C CA 1.081 60.082 59.018 -0.028 0.000 1.731 272 C CB -0.656 27.071 27.740 -0.021 0.000 2.042 272 C HN 0.507 nan 8.230 nan 0.000 0.468 273 R N -0.000 120.445 120.500 -0.092 0.000 2.080 273 R HA 0.049 4.388 4.340 -0.002 0.000 0.222 273 R C 2.410 178.634 176.300 -0.126 0.000 1.107 273 R CA 1.241 57.276 56.100 -0.109 0.000 0.980 273 R CB -0.684 29.523 30.300 -0.154 0.000 0.879 273 R HN 0.566 nan 8.270 nan 0.000 0.439 274 G N 0.557 109.261 108.800 -0.159 0.000 2.498 274 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.219 274 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.219 274 G C 0.406 175.190 174.900 -0.194 0.000 1.119 274 G CA 0.828 45.809 45.100 -0.197 0.000 0.766 274 G HN 0.206 nan 8.290 nan 0.000 0.552 275 D N -1.041 119.302 120.400 -0.094 0.000 2.369 275 D HA 0.330 4.969 4.640 -0.002 0.000 0.211 275 D C 1.801 178.111 176.300 0.017 0.000 1.077 275 D CA 0.849 54.830 54.000 -0.032 0.000 0.842 275 D CB 0.437 41.226 40.800 -0.018 0.000 0.947 275 D HN 0.307 nan 8.370 nan 0.000 0.509 276 G N -0.282 108.512 108.800 -0.011 0.000 2.278 276 G HA2 -0.161 3.798 3.960 -0.002 0.000 0.210 276 G HA3 -0.161 3.798 3.960 -0.002 0.000 0.210 276 G C 0.849 175.750 174.900 0.001 0.000 1.000 276 G CA -0.285 44.824 45.100 0.014 0.000 0.635 276 G HN 0.534 nan 8.290 nan 0.000 0.495 277 G N 1.023 109.819 108.800 -0.007 0.000 2.380 277 G HA2 0.550 4.509 3.960 -0.002 0.000 0.242 277 G HA3 0.550 4.509 3.960 -0.002 0.000 0.242 277 G C 0.294 175.189 174.900 -0.008 0.000 1.298 277 G CA 0.662 45.762 45.100 0.000 0.000 0.878 277 G HN 1.451 nan 8.290 nan 0.000 0.542 278 I N -0.403 120.173 120.570 0.011 0.000 2.828 278 I HA 0.493 4.662 4.170 -0.002 0.000 0.302 278 I C -0.314 175.809 176.117 0.011 0.000 1.101 278 I CA -1.460 59.838 61.300 -0.003 0.000 1.031 278 I CB 2.213 40.209 38.000 -0.007 0.000 1.231 278 I HN 0.189 nan 8.210 nan 0.000 0.427 279 L N 3.682 124.894 121.223 -0.018 0.000 2.418 279 L HA 0.406 4.745 4.340 -0.002 0.000 0.274 279 L C 0.378 177.232 176.870 -0.027 0.000 1.135 279 L CA -0.047 54.782 54.840 -0.018 0.000 0.870 279 L CB 0.036 42.059 42.059 -0.061 0.000 1.154 279 L HN 0.626 nan 8.230 nan 0.000 0.462 280 R N 2.246 122.742 120.500 -0.007 0.000 2.368 280 R HA 0.223 4.562 4.340 -0.002 0.000 0.302 280 R C -0.404 175.890 176.300 -0.011 0.000 1.002 280 R CA -0.656 55.408 56.100 -0.060 0.000 0.929 280 R CB 1.214 31.376 30.300 -0.229 0.000 1.073 280 R HN 0.566 nan 8.270 nan 0.000 0.464 281 D N 1.672 122.076 120.400 0.006 0.000 2.277 281 D HA 0.000 4.639 4.640 -0.002 0.000 0.279 281 D C 1.126 177.476 176.300 0.085 0.000 1.197 281 D CA -0.133 53.860 54.000 -0.012 0.000 1.037 281 D CB 0.462 41.277 40.800 0.025 0.000 1.128 281 D HN 0.251 nan 8.370 nan 0.000 0.531 282 V N -0.239 119.748 119.914 0.122 0.000 2.825 282 V HA -0.061 4.058 4.120 -0.002 0.000 0.246 282 V C 1.240 177.379 176.094 0.075 0.000 1.068 282 V CA 1.185 63.618 62.300 0.222 0.000 1.088 282 V CB -0.243 31.809 31.823 0.381 0.000 0.733 282 V HN 0.310 nan 8.190 nan 0.000 0.468 283 D N 0.674 121.085 120.400 0.018 0.000 2.123 283 D HA 0.196 4.835 4.640 -0.002 0.000 0.200 283 D C 1.203 177.358 176.300 -0.241 0.000 0.976 283 D CA 1.495 55.374 54.000 -0.200 0.000 0.831 283 D CB -0.000 40.469 40.800 -0.551 0.000 0.974 283 D HN 0.489 nan 8.370 nan 0.000 0.469 284 G N 0.094 108.822 108.800 -0.121 0.000 2.894 284 G HA2 -0.126 3.833 3.960 -0.002 0.000 0.263 284 G HA3 -0.126 3.833 3.960 -0.002 0.000 0.263 284 G C -0.063 174.845 174.900 0.012 0.000 1.013 284 G CA 0.177 45.196 45.100 -0.136 0.000 1.226 284 G HN 0.629 nan 8.290 nan 0.000 0.563 285 H N -0.862 118.125 119.070 -0.139 0.000 5.276 285 H HA 0.692 5.247 4.556 -0.002 0.000 0.086 285 H C 0.465 175.760 175.328 -0.054 0.000 1.309 285 H CA -0.557 55.438 56.048 -0.087 0.000 0.458 285 H CB 0.990 30.708 29.762 -0.074 0.000 1.614 285 H HN 0.335 nan 8.280 nan 0.000 0.093 286 R N 0.333 120.672 120.500 -0.268 0.000 3.090 286 R HA 0.037 4.376 4.340 -0.002 0.000 0.264 286 R C -1.565 174.575 176.300 -0.267 0.000 1.380 286 R CA -0.176 55.802 56.100 -0.203 0.000 0.952 286 R CB 0.454 30.716 30.300 -0.064 0.000 1.428 286 R HN 0.369 nan 8.270 nan 0.000 0.371 287 F N 2.217 121.887 119.950 -0.467 0.000 2.816 287 F HA 0.107 4.633 4.527 -0.002 0.000 0.302 287 F C 1.550 177.283 175.800 -0.112 0.000 1.178 287 F CA 0.047 57.863 58.000 -0.307 0.000 1.421 287 F CB 0.035 38.862 39.000 -0.288 0.000 1.114 287 F HN 0.466 nan 8.300 nan 0.000 0.573 288 M N 1.528 121.175 119.600 0.079 0.000 4.920 288 M HA -0.118 4.361 4.480 -0.002 0.000 0.333 288 M C -1.145 175.209 176.300 0.089 0.000 1.122 288 M CA 1.768 57.096 55.300 0.047 0.000 1.055 288 M CB -1.342 31.257 32.600 -0.002 0.000 1.014 288 M HN -0.268 nan 8.290 nan 0.000 0.806 289 P HA -0.034 nan 4.420 nan 0.000 0.285 289 P C -0.416 176.932 177.300 0.080 0.000 1.521 289 P CA 0.605 63.741 63.100 0.060 0.000 0.792 289 P CB -0.275 31.448 31.700 0.038 0.000 1.613 290 D N -1.347 119.138 120.400 0.142 0.000 2.320 290 D HA -0.131 4.508 4.640 -0.002 0.000 0.228 290 D C 1.435 177.920 176.300 0.308 0.000 0.978 290 D CA 0.958 55.059 54.000 0.168 0.000 0.905 290 D CB -0.308 40.571 40.800 0.131 0.000 1.051 290 D HN 0.087 nan 8.370 nan 0.000 0.471 291 Y N 0.807 121.337 120.300 0.382 0.000 2.269 291 Y HA 0.255 4.804 4.550 -0.002 0.000 0.294 291 Y C 0.102 176.085 175.900 0.137 0.000 1.120 291 Y CA 0.918 59.210 58.100 0.320 0.000 1.159 291 Y CB 0.503 38.993 38.460 0.051 0.000 1.024 291 Y HN -0.119 nan 8.280 nan 0.000 0.532 292 E N 0.516 120.726 120.200 0.016 0.000 2.502 292 E HA 0.255 4.604 4.350 -0.002 0.000 0.261 292 E C -2.708 173.902 176.600 0.017 0.000 0.974 292 E CA -2.322 54.038 56.400 -0.068 0.000 0.795 292 E CB 1.592 31.245 29.700 -0.078 0.000 1.385 292 E HN -0.007 nan 8.360 nan 0.000 0.400 293 P HA 0.021 nan 4.420 nan 0.000 0.256 293 P C -1.000 176.330 177.300 0.050 0.000 1.688 293 P CA 0.309 63.431 63.100 0.037 0.000 1.162 293 P CB 0.024 31.743 31.700 0.032 0.000 1.870 294 E N 1.729 121.957 120.200 0.047 0.000 2.569 294 E HA 0.005 4.354 4.350 -0.002 0.000 0.085 294 E C -0.940 175.674 176.600 0.022 0.000 0.760 294 E CA -0.803 55.631 56.400 0.056 0.000 1.499 294 E CB -1.137 28.621 29.700 0.097 0.000 0.969 294 E HN 0.252 nan 8.360 nan 0.000 0.392 295 K N 0.460 120.868 120.400 0.012 0.000 6.826 295 K HA -0.267 4.052 4.320 -0.002 0.000 0.788 295 K C 0.244 176.819 176.600 -0.041 0.000 2.287 295 K CA 0.917 57.197 56.287 -0.012 0.000 1.704 295 K CB -0.693 31.794 32.500 -0.022 0.000 2.053 295 K HN 0.148 nan 8.250 nan 0.000 0.296 296 K N 1.614 122.000 120.400 -0.023 0.000 2.020 296 K HA -0.217 4.102 4.320 -0.002 0.000 0.212 296 K C 0.830 177.367 176.600 -0.106 0.000 1.050 296 K CA 2.147 58.413 56.287 -0.036 0.000 0.929 296 K CB 0.041 32.530 32.500 -0.019 0.000 0.714 296 K HN 0.724 nan 8.250 nan 0.000 0.443 297 E N 1.245 121.379 120.200 -0.110 0.000 2.373 297 E HA -0.064 4.285 4.350 -0.002 0.000 0.263 297 E C 0.204 176.705 176.600 -0.164 0.000 1.073 297 E CA -0.017 56.292 56.400 -0.151 0.000 0.894 297 E CB 0.577 30.202 29.700 -0.126 0.000 1.008 297 E HN 0.317 nan 8.360 nan 0.000 0.420 298 L N -0.488 120.605 121.223 -0.216 0.000 3.512 298 L HA -0.222 4.117 4.340 -0.002 0.000 0.446 298 L C -0.320 176.398 176.870 -0.254 0.000 1.290 298 L CA 0.706 55.415 54.840 -0.217 0.000 0.871 298 L CB -2.072 39.895 42.059 -0.153 0.000 1.767 298 L HN 0.811 nan 8.230 nan 0.000 0.855 299 A N -0.496 122.126 122.820 -0.331 0.000 2.587 299 A HA 0.799 5.118 4.320 -0.002 0.000 0.293 299 A C 0.341 177.651 177.584 -0.457 0.000 1.087 299 A CA 0.189 51.910 52.037 -0.526 0.000 0.692 299 A CB 1.556 20.327 19.000 -0.381 0.000 1.291 299 A HN 0.463 nan 8.150 nan 0.000 0.407 300 S N 0.529 115.894 115.700 -0.557 0.000 2.580 300 S HA 0.171 4.640 4.470 -0.002 0.000 0.261 300 S C 1.106 175.620 174.600 -0.144 0.000 1.366 300 S CA 0.254 58.317 58.200 -0.228 0.000 0.996 300 S CB 0.338 63.518 63.200 -0.033 0.000 0.902 300 S HN 0.710 nan 8.310 nan 0.000 0.566 301 R N 1.765 122.226 120.500 -0.066 0.000 2.096 301 R HA -0.095 4.244 4.340 -0.002 0.000 0.229 301 R C 2.256 178.530 176.300 -0.043 0.000 1.134 301 R CA 2.001 58.073 56.100 -0.047 0.000 0.917 301 R CB -1.346 28.985 30.300 0.052 0.000 0.832 301 R HN 0.969 nan 8.270 nan 0.000 0.430 302 D N 0.336 120.742 120.400 0.011 0.000 2.254 302 D HA -0.166 4.473 4.640 -0.002 0.000 0.201 302 D C 1.351 177.629 176.300 -0.036 0.000 0.998 302 D CA 1.351 55.344 54.000 -0.012 0.000 0.885 302 D CB 0.003 40.839 40.800 0.059 0.000 0.915 302 D HN 0.131 nan 8.370 nan 0.000 0.460 303 V N 0.749 120.652 119.914 -0.018 0.000 2.355 303 V HA -0.189 3.930 4.120 -0.002 0.000 0.224 303 V C 2.864 178.917 176.094 -0.069 0.000 1.073 303 V CA 1.164 63.464 62.300 0.001 0.000 1.059 303 V CB -0.476 31.332 31.823 -0.025 0.000 0.678 303 V HN 0.105 nan 8.190 nan 0.000 0.479 304 V N 0.742 120.580 119.914 -0.125 0.000 2.592 304 V HA -0.304 3.815 4.120 -0.002 0.000 0.262 304 V C 2.247 178.221 176.094 -0.201 0.000 1.108 304 V CA 2.356 64.556 62.300 -0.166 0.000 1.121 304 V CB -1.339 30.358 31.823 -0.211 0.000 0.689 304 V HN 0.568 nan 8.190 nan 0.000 0.479 305 S N -1.120 114.464 115.700 -0.193 0.000 2.412 305 S HA 0.011 4.480 4.470 -0.002 0.000 0.223 305 S C 1.920 176.363 174.600 -0.262 0.000 1.048 305 S CA 0.573 58.644 58.200 -0.216 0.000 0.954 305 S CB -0.193 62.897 63.200 -0.184 0.000 0.840 305 S HN 0.473 nan 8.310 nan 0.000 0.503 306 R N 1.802 122.131 120.500 -0.286 0.000 2.206 306 R HA -0.233 4.106 4.340 -0.002 0.000 0.240 306 R C 2.490 178.666 176.300 -0.206 0.000 1.117 306 R CA 2.258 58.167 56.100 -0.318 0.000 0.915 306 R CB -0.441 29.781 30.300 -0.130 0.000 0.888 306 R HN 0.330 nan 8.270 nan 0.000 0.432 307 R N 1.254 121.507 120.500 -0.411 0.000 2.193 307 R HA -0.110 4.229 4.340 -0.002 0.000 0.229 307 R C 1.755 177.780 176.300 -0.459 0.000 1.110 307 R CA 1.763 57.455 56.100 -0.680 0.000 0.988 307 R CB -0.730 28.690 30.300 -1.466 0.000 0.871 307 R HN 0.419 nan 8.270 nan 0.000 0.458 308 M N 0.172 119.572 119.600 -0.333 0.000 2.539 308 M HA -0.024 4.455 4.480 -0.002 0.000 0.261 308 M C 1.090 177.324 176.300 -0.110 0.000 1.069 308 M CA 1.019 56.191 55.300 -0.214 0.000 1.081 308 M CB 0.015 32.499 32.600 -0.193 0.000 1.412 308 M HN 0.033 nan 8.290 nan 0.000 0.482 309 I N -1.250 119.269 120.570 -0.086 0.000 3.939 309 I HA 0.021 4.190 4.170 -0.002 0.000 0.313 309 I C 1.823 177.965 176.117 0.043 0.000 1.274 309 I CA 0.671 61.974 61.300 0.005 0.000 1.301 309 I CB -0.774 37.260 38.000 0.058 0.000 1.105 309 I HN 0.261 nan 8.210 nan 0.000 0.427 310 E N 0.583 120.785 120.200 0.003 0.000 2.015 310 E HA -0.264 4.085 4.350 -0.002 0.000 0.191 310 E C 2.064 178.705 176.600 0.068 0.000 0.991 310 E CA 1.390 57.786 56.400 -0.005 0.000 0.802 310 E CB -0.177 29.454 29.700 -0.115 0.000 0.759 310 E HN 0.429 nan 8.360 nan 0.000 0.447 311 H N 0.673 119.767 119.070 0.040 0.000 2.394 311 H HA -0.141 4.414 4.556 -0.002 0.000 0.297 311 H C 1.861 177.234 175.328 0.074 0.000 1.113 311 H CA 1.903 58.057 56.048 0.177 0.000 1.277 311 H CB -0.097 29.823 29.762 0.263 0.000 1.370 311 H HN 0.119 nan 8.280 nan 0.000 0.506 312 I N -0.308 120.304 120.570 0.070 0.000 2.353 312 I HA -0.173 3.996 4.170 -0.002 0.000 0.248 312 I C 2.283 178.379 176.117 -0.036 0.000 1.119 312 I CA 0.974 62.270 61.300 -0.006 0.000 1.417 312 I CB -0.249 37.752 38.000 0.002 0.000 1.078 312 I HN 0.221 nan 8.210 nan 0.000 0.421 313 R N 1.106 121.595 120.500 -0.018 0.000 2.280 313 R HA -0.060 4.279 4.340 -0.002 0.000 0.207 313 R C 1.243 177.518 176.300 -0.041 0.000 1.043 313 R CA 0.579 56.664 56.100 -0.024 0.000 1.006 313 R CB -0.088 30.200 30.300 -0.020 0.000 0.885 313 R HN 0.298 nan 8.270 nan 0.000 0.467 314 K N -0.321 120.044 120.400 -0.059 0.000 2.504 314 K HA 0.113 4.432 4.320 -0.002 0.000 0.199 314 K C 0.869 177.412 176.600 -0.096 0.000 1.028 314 K CA 0.433 56.678 56.287 -0.071 0.000 1.164 314 K CB 0.639 33.093 32.500 -0.075 0.000 0.877 314 K HN 0.259 nan 8.250 nan 0.000 0.508 315 G N 1.472 110.222 108.800 -0.084 0.000 2.212 315 G HA2 -0.319 3.640 3.960 -0.002 0.000 0.266 315 G HA3 -0.319 3.640 3.960 -0.002 0.000 0.266 315 G C 0.652 175.492 174.900 -0.100 0.000 0.978 315 G CA 0.212 45.268 45.100 -0.074 0.000 0.632 315 G HN 0.241 nan 8.290 nan 0.000 0.537 316 K N 1.230 121.517 120.400 -0.188 0.000 2.630 316 K HA 0.172 4.491 4.320 -0.002 0.000 0.204 316 K C 1.317 177.857 176.600 -0.099 0.000 1.024 316 K CA 0.593 56.735 56.287 -0.242 0.000 1.157 316 K CB -0.129 31.937 32.500 -0.724 0.000 0.899 316 K HN 0.512 nan 8.250 nan 0.000 0.501 317 G N 1.145 109.908 108.800 -0.063 0.000 2.530 317 G HA2 0.100 4.059 3.960 -0.002 0.000 0.313 317 G HA3 0.100 4.059 3.960 -0.002 0.000 0.313 317 G C -0.045 174.818 174.900 -0.061 0.000 0.971 317 G CA -0.415 44.658 45.100 -0.045 0.000 1.237 317 G HN 0.114 nan 8.290 nan 0.000 0.446 318 V N 5.327 125.210 119.914 -0.052 0.000 1.956 318 V HA 0.039 4.158 4.120 -0.002 0.000 0.248 318 V C 1.231 177.219 176.094 -0.177 0.000 1.615 318 V CA -0.539 61.738 62.300 -0.037 0.000 1.558 318 V CB -0.788 31.091 31.823 0.094 0.000 1.529 318 V HN 0.863 nan 8.190 nan 0.000 0.505 319 Q N 3.730 123.452 119.800 -0.130 0.000 3.055 319 Q HA 0.184 4.523 4.340 -0.002 0.000 0.190 319 Q C 0.149 176.206 176.000 0.094 0.000 1.173 319 Q CA 0.782 56.540 55.803 -0.074 0.000 1.266 319 Q CB 0.300 29.049 28.738 0.018 0.000 1.338 319 Q HN 0.738 nan 8.270 nan 0.000 0.707 320 S N -2.732 113.106 115.700 0.230 0.000 2.790 320 S HA 0.449 4.918 4.470 -0.002 0.000 0.292 320 S C -2.510 172.165 174.600 0.126 0.000 1.197 320 S CA -0.981 57.385 58.200 0.276 0.000 0.851 320 S CB 0.886 64.426 63.200 0.566 0.000 1.217 320 S HN 0.451 nan 8.310 nan 0.000 0.526 321 P HA 0.183 nan 4.420 nan 0.000 0.251 321 P C -0.480 176.572 177.300 -0.414 0.000 1.251 321 P CA 0.811 63.694 63.100 -0.361 0.000 0.763 321 P CB -0.448 30.923 31.700 -0.549 0.000 1.067 322 Y N -2.756 117.653 120.300 0.182 0.000 2.435 322 Y HA 0.538 5.087 4.550 -0.002 0.000 0.270 322 Y C 1.209 177.349 175.900 0.400 0.000 1.093 322 Y CA -0.108 58.128 58.100 0.227 0.000 1.226 322 Y CB 0.351 38.862 38.460 0.086 0.000 1.289 322 Y HN -0.132 nan 8.280 nan 0.000 0.529 323 G N 0.296 109.450 108.800 0.590 0.000 2.345 323 G HA2 0.269 4.228 3.960 -0.002 0.000 0.310 323 G HA3 0.269 4.228 3.960 -0.002 0.000 0.310 323 G C -1.703 173.228 174.900 0.051 0.000 1.476 323 G CA -1.358 43.922 45.100 0.299 0.000 0.978 323 G HN -0.069 nan 8.290 nan 0.000 0.656 324 Q N 0.023 119.753 119.800 -0.116 0.000 2.584 324 Q HA 0.616 4.955 4.340 -0.002 0.000 0.235 324 Q C 0.595 176.338 176.000 -0.427 0.000 1.079 324 Q CA 0.754 56.406 55.803 -0.251 0.000 0.977 324 Q CB 0.614 29.265 28.738 -0.145 0.000 1.293 324 Q HN 1.168 nan 8.270 nan 0.000 0.553 325 H N -2.823 116.064 119.070 -0.305 0.000 2.838 325 H HA 0.606 5.161 4.556 -0.001 0.000 0.269 325 H C -1.542 173.596 175.328 -0.316 0.000 1.463 325 H CA -0.883 54.904 56.048 -0.435 0.000 1.141 325 H CB -0.027 29.307 29.762 -0.712 0.000 1.821 325 H HN 0.428 nan 8.280 nan 0.000 0.544 326 L N -1.708 119.470 121.223 -0.074 0.000 2.305 326 L HA 0.702 5.041 4.340 -0.002 0.000 0.261 326 L C -1.051 175.582 176.870 -0.395 0.000 1.100 326 L CA -0.847 53.935 54.840 -0.097 0.000 1.073 326 L CB 1.247 43.292 42.059 -0.023 0.000 1.656 326 L HN 0.608 nan 8.230 nan 0.000 0.536 327 W N 0.243 121.600 121.300 0.095 0.000 3.167 327 W HA 0.584 5.243 4.660 -0.002 0.000 0.324 327 W C -1.459 175.117 176.519 0.095 0.000 1.230 327 W CA -0.381 57.056 57.345 0.153 0.000 1.184 327 W CB 1.330 30.945 29.460 0.259 0.000 1.414 327 W HN -0.043 nan 8.180 nan 0.000 0.551 328 L N 2.789 124.234 121.223 0.371 0.000 2.345 328 L HA 0.466 4.805 4.340 -0.002 0.000 0.274 328 L C -0.833 176.217 176.870 0.300 0.000 0.999 328 L CA -0.363 54.614 54.840 0.227 0.000 0.849 328 L CB 0.645 42.773 42.059 0.115 0.000 1.220 328 L HN 0.369 nan 8.230 nan 0.000 0.422 329 D N 4.556 125.128 120.400 0.286 0.000 2.411 329 D HA 0.256 4.895 4.640 -0.002 0.000 0.225 329 D C 0.974 177.371 176.300 0.161 0.000 1.156 329 D CA 0.052 54.249 54.000 0.328 0.000 0.874 329 D CB 0.501 41.563 40.800 0.436 0.000 1.034 329 D HN 0.588 nan 8.370 nan 0.000 0.502 330 I N 0.671 121.310 120.570 0.116 0.000 3.974 330 I HA 0.147 4.316 4.170 -0.002 0.000 0.334 330 I C 1.483 177.614 176.117 0.022 0.000 1.437 330 I CA -0.340 60.990 61.300 0.051 0.000 1.113 330 I CB 0.256 38.275 38.000 0.032 0.000 1.063 330 I HN 0.176 nan 8.210 nan 0.000 0.400 331 S N 2.124 117.849 115.700 0.042 0.000 2.400 331 S HA -0.019 4.450 4.470 -0.002 0.000 0.232 331 S C 1.014 175.605 174.600 -0.015 0.000 1.025 331 S CA 0.750 58.952 58.200 0.003 0.000 0.993 331 S CB -0.645 62.560 63.200 0.007 0.000 0.808 331 S HN 0.571 nan 8.310 nan 0.000 0.478 332 I N 1.612 122.183 120.570 0.002 0.000 2.412 332 I HA 0.490 4.659 4.170 -0.002 0.000 0.279 332 I C -0.079 176.009 176.117 -0.049 0.000 1.063 332 I CA -0.142 61.144 61.300 -0.023 0.000 1.193 332 I CB 1.095 39.100 38.000 0.009 0.000 1.370 332 I HN 0.259 nan 8.210 nan 0.000 0.479 333 L N 5.220 126.367 121.223 -0.126 0.000 3.119 333 L HA 0.230 4.569 4.340 -0.002 0.000 0.362 333 L C 0.317 176.907 176.870 -0.466 0.000 1.251 333 L CA -0.146 54.578 54.840 -0.193 0.000 0.931 333 L CB -0.014 41.998 42.059 -0.077 0.000 1.173 333 L HN 0.747 nan 8.230 nan 0.000 0.547 334 G N 0.933 109.429 108.800 -0.506 0.000 2.954 334 G HA2 -0.313 3.646 3.960 -0.002 0.000 0.672 334 G HA3 -0.313 3.646 3.960 -0.002 0.000 0.672 334 G C 0.139 174.910 174.900 -0.215 0.000 1.598 334 G CA 0.280 45.043 45.100 -0.562 0.000 1.063 334 G HN 0.472 nan 8.290 nan 0.000 0.584 335 R N 0.586 121.057 120.500 -0.048 0.000 2.388 335 R HA 0.153 4.492 4.340 -0.002 0.000 0.247 335 R C 1.745 178.093 176.300 0.081 0.000 0.931 335 R CA 0.804 56.911 56.100 0.012 0.000 1.082 335 R CB -0.071 30.230 30.300 0.001 0.000 1.135 335 R HN 0.482 nan 8.270 nan 0.000 0.525 336 K N -1.331 119.198 120.400 0.215 0.000 2.424 336 K HA 0.059 4.378 4.320 -0.002 0.000 0.198 336 K C 0.886 177.612 176.600 0.210 0.000 1.190 336 K CA 0.642 57.047 56.287 0.196 0.000 0.935 336 K CB 0.266 32.867 32.500 0.168 0.000 1.087 336 K HN 0.127 nan 8.250 nan 0.000 0.524 337 H N -0.197 118.866 119.070 -0.012 0.000 2.551 337 H HA 0.246 4.801 4.556 -0.002 0.000 0.266 337 H C 1.229 176.539 175.328 -0.031 0.000 0.977 337 H CA 0.830 56.866 56.048 -0.021 0.000 1.163 337 H CB 0.046 29.803 29.762 -0.007 0.000 1.381 337 H HN 0.184 nan 8.280 nan 0.000 0.581 338 I N -0.531 120.103 120.570 0.105 0.000 3.194 338 I HA -0.011 4.158 4.170 -0.002 0.000 0.271 338 I C 1.922 178.052 176.117 0.023 0.000 1.150 338 I CA 0.254 61.576 61.300 0.036 0.000 1.440 338 I CB 0.268 38.274 38.000 0.009 0.000 1.276 338 I HN 0.102 nan 8.210 nan 0.000 0.457 339 E N 1.188 121.406 120.200 0.029 0.000 2.516 339 E HA -0.028 4.321 4.350 -0.002 0.000 0.199 339 E C -0.555 176.049 176.600 0.008 0.000 1.069 339 E CA 0.645 57.054 56.400 0.016 0.000 0.876 339 E CB 0.282 29.993 29.700 0.017 0.000 0.843 339 E HN 0.292 nan 8.360 nan 0.000 0.530 340 T N -0.346 114.211 114.554 0.005 0.000 2.942 340 T HA 0.155 4.504 4.350 -0.002 0.000 0.327 340 T C -0.293 174.386 174.700 -0.036 0.000 1.360 340 T CA -0.739 61.352 62.100 -0.015 0.000 1.055 340 T CB 1.394 70.254 68.868 -0.014 0.000 1.261 340 T HN 0.029 nan 8.240 nan 0.000 0.485 341 N N 0.306 118.966 118.700 -0.066 0.000 2.900 341 N HA -0.146 4.593 4.740 -0.002 0.000 0.240 341 N C -0.047 175.397 175.510 -0.111 0.000 0.953 341 N CA 1.171 54.139 53.050 -0.136 0.000 0.950 341 N CB -0.676 37.683 38.487 -0.213 0.000 1.102 341 N HN 0.656 nan 8.380 nan 0.000 0.593 342 L N -0.323 120.867 121.223 -0.056 0.000 3.263 342 L HA 0.195 4.534 4.340 -0.002 0.000 0.349 342 L C 1.497 178.358 176.870 -0.015 0.000 1.313 342 L CA -0.254 54.567 54.840 -0.032 0.000 0.830 342 L CB 0.496 42.545 42.059 -0.017 0.000 1.271 342 L HN -0.039 nan 8.230 nan 0.000 0.596 343 R N 0.563 121.050 120.500 -0.023 0.000 2.062 343 R HA -0.136 4.203 4.340 -0.002 0.000 0.231 343 R C 1.470 177.772 176.300 0.003 0.000 1.136 343 R CA 2.067 58.160 56.100 -0.011 0.000 0.948 343 R CB 0.300 30.584 30.300 -0.025 0.000 0.845 343 R HN 0.265 nan 8.270 nan 0.000 0.430 344 D N -0.178 120.215 120.400 -0.013 0.000 2.084 344 D HA -0.099 4.540 4.640 -0.002 0.000 0.196 344 D C 1.380 177.694 176.300 0.023 0.000 0.985 344 D CA 1.136 55.135 54.000 -0.001 0.000 0.826 344 D CB -0.037 40.742 40.800 -0.035 0.000 0.978 344 D HN 0.033 nan 8.370 nan 0.000 0.456 345 V N 1.215 121.131 119.914 0.003 0.000 3.442 345 V HA -0.090 4.029 4.120 -0.002 0.000 0.278 345 V C 1.622 177.732 176.094 0.026 0.000 1.215 345 V CA 0.904 63.208 62.300 0.007 0.000 1.227 345 V CB -0.775 31.045 31.823 -0.006 0.000 0.987 345 V HN 0.242 nan 8.190 nan 0.000 0.468 346 Q N -0.607 119.219 119.800 0.044 0.000 2.519 346 Q HA 0.034 4.373 4.340 -0.002 0.000 0.248 346 Q C 1.783 177.830 176.000 0.077 0.000 0.804 346 Q CA 0.066 55.895 55.803 0.044 0.000 0.979 346 Q CB 0.475 29.228 28.738 0.026 0.000 1.282 346 Q HN 0.626 nan 8.270 nan 0.000 0.558 347 E N 0.909 121.187 120.200 0.131 0.000 2.107 347 E HA -0.104 4.245 4.350 -0.002 0.000 0.191 347 E C 1.934 178.776 176.600 0.403 0.000 0.982 347 E CA 0.913 57.481 56.400 0.279 0.000 0.809 347 E CB 0.231 30.120 29.700 0.315 0.000 0.756 347 E HN 0.321 nan 8.360 nan 0.000 0.459 348 I N 1.117 121.856 120.570 0.282 0.000 2.194 348 I HA -0.308 3.861 4.170 -0.002 0.000 0.246 348 I C 2.336 178.668 176.117 0.358 0.000 1.093 348 I CA 1.155 62.642 61.300 0.311 0.000 1.355 348 I CB -1.447 36.589 38.000 0.059 0.000 1.046 348 I HN 0.267 nan 8.210 nan 0.000 0.413 349 C N 0.277 119.688 119.300 0.185 0.000 2.446 349 C HA -0.062 4.397 4.460 -0.002 0.000 0.279 349 C C 2.596 177.639 174.990 0.087 0.000 1.366 349 C CA 0.213 59.306 59.018 0.124 0.000 1.763 349 C CB -0.974 26.805 27.740 0.064 0.000 1.929 349 C HN 0.524 nan 8.230 nan 0.000 0.509 350 E N -0.369 119.851 120.200 0.033 0.000 2.060 350 E HA -0.085 4.264 4.350 -0.002 0.000 0.189 350 E C 1.652 178.114 176.600 -0.229 0.000 0.974 350 E CA 1.044 57.357 56.400 -0.145 0.000 0.808 350 E CB -0.202 29.320 29.700 -0.297 0.000 0.768 350 E HN 0.731 nan 8.360 nan 0.000 0.453 351 Y N -0.777 119.497 120.300 -0.044 0.000 2.373 351 Y HA -0.121 4.428 4.550 -0.001 0.000 0.293 351 Y C 1.495 177.100 175.900 -0.491 0.000 1.129 351 Y CA 0.833 58.766 58.100 -0.278 0.000 1.226 351 Y CB 0.103 38.327 38.460 -0.394 0.000 1.000 351 Y HN 0.029 nan 8.280 nan 0.000 0.549 352 F N -2.073 117.922 119.950 0.075 0.000 2.482 352 F HA 0.269 4.795 4.527 -0.002 0.000 0.278 352 F C 2.268 178.048 175.800 -0.034 0.000 0.969 352 F CA 0.506 58.513 58.000 0.011 0.000 1.223 352 F CB -1.064 37.932 39.000 -0.006 0.000 1.140 352 F HN -0.226 nan 8.300 nan 0.000 0.672 353 A N 0.322 123.246 122.820 0.173 0.000 2.172 353 A HA 0.266 4.585 4.320 -0.002 0.000 0.216 353 A C 1.899 179.503 177.584 0.033 0.000 1.154 353 A CA 0.966 53.043 52.037 0.067 0.000 0.701 353 A CB -1.682 17.355 19.000 0.062 0.000 0.789 353 A HN 0.773 nan 8.150 nan 0.000 0.465 354 G N -0.699 108.103 108.800 0.003 0.000 2.356 354 G HA2 -0.155 3.804 3.960 -0.002 0.000 0.296 354 G HA3 -0.155 3.804 3.960 -0.002 0.000 0.296 354 G C 0.004 174.881 174.900 -0.037 0.000 1.022 354 G CA 1.044 46.120 45.100 -0.040 0.000 0.961 354 G HN 1.605 nan 8.290 nan 0.000 0.510 355 I N -5.171 115.378 120.570 -0.035 0.000 3.334 355 I HA 0.801 4.970 4.170 -0.002 0.000 0.316 355 I C -0.950 175.134 176.117 -0.054 0.000 1.251 355 I CA -2.088 59.186 61.300 -0.043 0.000 0.929 355 I CB 1.600 39.589 38.000 -0.017 0.000 1.317 355 I HN -0.071 nan 8.210 nan 0.000 0.479 356 D N 1.171 121.530 120.400 -0.068 0.000 2.192 356 D HA 0.473 5.112 4.640 -0.002 0.000 0.246 356 D C -2.151 174.117 176.300 -0.054 0.000 1.042 356 D CA -1.808 52.154 54.000 -0.064 0.000 0.847 356 D CB 2.874 43.630 40.800 -0.074 0.000 1.186 356 D HN 0.291 nan 8.370 nan 0.000 0.461 357 P HA 0.007 nan 4.420 nan 0.000 0.215 357 P C 0.614 177.901 177.300 -0.022 0.000 1.157 357 P CA 0.952 64.046 63.100 -0.010 0.000 0.856 357 P CB 0.230 31.934 31.700 0.007 0.000 0.786 358 A N -0.532 122.270 122.820 -0.030 0.000 2.255 358 A HA -0.102 4.218 4.320 -0.002 0.000 0.206 358 A C 1.983 179.534 177.584 -0.055 0.000 1.193 358 A CA 0.798 52.813 52.037 -0.036 0.000 0.794 358 A CB -1.029 17.952 19.000 -0.031 0.000 0.794 358 A HN 0.195 nan 8.150 nan 0.000 0.481 359 E N -0.244 119.909 120.200 -0.078 0.000 2.176 359 E HA 0.121 4.470 4.350 -0.002 0.000 0.194 359 E C 0.875 177.355 176.600 -0.200 0.000 0.947 359 E CA 0.224 56.550 56.400 -0.123 0.000 0.960 359 E CB 0.096 29.716 29.700 -0.134 0.000 1.002 359 E HN 0.439 nan 8.360 nan 0.000 0.479 360 K N -0.752 119.496 120.400 -0.253 0.000 2.307 360 K HA 0.241 4.560 4.320 -0.002 0.000 0.239 360 K C -0.926 175.549 176.600 -0.209 0.000 1.083 360 K CA -0.910 55.077 56.287 -0.499 0.000 0.913 360 K CB 0.951 33.054 32.500 -0.661 0.000 1.322 360 K HN 0.088 nan 8.250 nan 0.000 0.514 361 W N 0.465 121.826 121.300 0.102 0.000 2.512 361 W HA 0.657 5.316 4.660 -0.001 0.000 0.335 361 W C -0.484 176.306 176.519 0.451 0.000 1.088 361 W CA -1.246 56.240 57.345 0.235 0.000 1.236 361 W CB 0.570 30.188 29.460 0.264 0.000 1.307 361 W HN 0.555 nan 8.180 nan 0.000 0.567 362 A N 4.165 127.316 122.820 0.552 0.000 2.295 362 A HA 0.577 4.896 4.320 -0.002 0.000 0.318 362 A C -2.043 175.577 177.584 0.061 0.000 1.134 362 A CA -1.688 50.548 52.037 0.331 0.000 0.827 362 A CB 0.417 19.499 19.000 0.137 0.000 1.136 362 A HN 0.355 nan 8.150 nan 0.000 0.493 363 P HA 0.153 nan 4.420 nan 0.000 0.230 363 P C 0.251 177.262 177.300 -0.482 0.000 1.791 363 P CA 0.164 62.692 63.100 -0.953 0.000 1.020 363 P CB -0.483 30.742 31.700 -0.792 0.000 1.977 364 V N 1.283 120.999 119.914 -0.330 0.000 3.556 364 V HA 0.672 4.791 4.120 -0.002 0.000 0.292 364 V C -0.300 175.706 176.094 -0.146 0.000 1.030 364 V CA -0.789 61.434 62.300 -0.127 0.000 1.009 364 V CB 1.028 32.806 31.823 -0.076 0.000 1.242 364 V HN 0.245 nan 8.190 nan 0.000 0.431 365 L N -0.383 120.792 121.223 -0.079 0.000 4.439 365 L HA 0.499 4.838 4.340 -0.002 0.000 0.261 365 L C -3.069 173.784 176.870 -0.028 0.000 1.052 365 L CA -0.528 54.243 54.840 -0.114 0.000 1.191 365 L CB 0.872 42.766 42.059 -0.275 0.000 1.969 365 L HN 0.604 nan 8.230 nan 0.000 0.580 366 P HA 0.285 nan 4.420 nan 0.000 0.263 366 P C -0.822 176.544 177.300 0.111 0.000 1.168 366 P CA 0.771 63.881 63.100 0.017 0.000 0.759 366 P CB 0.383 32.065 31.700 -0.031 0.000 0.782 367 M N 0.567 120.261 119.600 0.157 0.000 2.721 367 M HA 0.232 4.711 4.480 -0.002 0.000 0.271 367 M C -0.375 175.919 176.300 -0.010 0.000 1.259 367 M CA -0.992 54.397 55.300 0.147 0.000 0.835 367 M CB 1.701 34.350 32.600 0.083 0.000 1.689 367 M HN 0.202 nan 8.290 nan 0.000 0.470 368 Q N 1.181 120.771 119.800 -0.350 0.000 2.386 368 Q HA -0.049 4.290 4.340 -0.002 0.000 0.282 368 Q C -0.668 175.138 176.000 -0.324 0.000 1.050 368 Q CA 1.430 56.740 55.803 -0.821 0.000 0.918 368 Q CB 0.525 28.605 28.738 -1.096 0.000 1.266 368 Q HN 0.862 nan 8.270 nan 0.000 0.423 369 H N 2.131 120.951 119.070 -0.416 0.000 3.429 369 H HA 0.173 4.728 4.556 -0.002 0.000 0.230 369 H C -1.450 173.795 175.328 -0.138 0.000 0.948 369 H CA 0.075 56.002 56.048 -0.201 0.000 1.035 369 H CB 0.311 30.026 29.762 -0.079 0.000 1.350 369 H HN 0.538 nan 8.280 nan 0.000 0.600 370 Y N 0.748 120.703 120.300 -0.576 0.000 2.605 370 Y HA 0.640 5.189 4.550 -0.002 0.000 0.343 370 Y C -1.065 174.505 175.900 -0.551 0.000 1.036 370 Y CA -0.887 56.859 58.100 -0.591 0.000 1.065 370 Y CB 2.332 40.474 38.460 -0.531 0.000 1.288 370 Y HN 0.095 nan 8.280 nan 0.000 0.481 371 S N 4.573 119.279 115.700 -1.655 0.000 2.259 371 S HA 0.187 4.656 4.470 -0.002 0.000 0.181 371 S C 0.377 174.364 174.600 -1.022 0.000 1.589 371 S CA -0.673 56.755 58.200 -1.287 0.000 1.234 371 S CB 0.682 62.929 63.200 -1.588 0.000 1.119 371 S HN 0.779 nan 8.310 nan 0.000 0.458 372 M N 2.389 121.681 119.600 -0.514 0.000 2.088 372 M HA -0.055 4.424 4.480 -0.002 0.000 0.256 372 M C 1.734 177.978 176.300 -0.093 0.000 1.071 372 M CA 1.882 57.095 55.300 -0.144 0.000 1.097 372 M CB -0.970 31.590 32.600 -0.067 0.000 1.315 372 M HN 0.764 nan 8.290 nan 0.000 0.406 373 G N -1.217 107.557 108.800 -0.044 0.000 2.716 373 G HA2 0.442 4.401 3.960 -0.002 0.000 0.251 373 G HA3 0.442 4.401 3.960 -0.002 0.000 0.251 373 G C 0.152 175.138 174.900 0.144 0.000 1.224 373 G CA -0.027 45.111 45.100 0.064 0.000 0.891 373 G HN 0.800 nan 8.290 nan 0.000 0.561 374 G N -1.702 107.144 108.800 0.076 0.000 2.359 374 G HA2 0.251 4.210 3.960 -0.002 0.000 0.314 374 G HA3 0.251 4.210 3.960 -0.002 0.000 0.314 374 G C -0.266 174.641 174.900 0.011 0.000 1.364 374 G CA -0.689 44.440 45.100 0.048 0.000 0.978 374 G HN 0.955 nan 8.290 nan 0.000 0.615 375 I N 0.791 121.356 120.570 -0.008 0.000 3.450 375 I HA -0.149 4.020 4.170 -0.002 0.000 0.336 375 I C 1.275 177.395 176.117 0.005 0.000 1.252 375 I CA 0.447 61.740 61.300 -0.012 0.000 1.427 375 I CB -0.046 37.940 38.000 -0.022 0.000 1.367 375 I HN 0.531 nan 8.210 nan 0.000 0.485 376 R N 6.561 127.065 120.500 0.007 0.000 2.347 376 R HA 0.299 4.638 4.340 -0.002 0.000 0.304 376 R C -0.171 176.142 176.300 0.021 0.000 1.072 376 R CA -0.057 56.061 56.100 0.029 0.000 0.980 376 R CB 0.656 30.971 30.300 0.025 0.000 0.986 376 R HN 0.706 nan 8.270 nan 0.000 0.448 377 T N 0.257 114.844 114.554 0.054 0.000 2.901 377 T HA 0.491 4.840 4.350 -0.002 0.000 0.293 377 T C -0.307 174.460 174.700 0.112 0.000 1.084 377 T CA -0.750 61.368 62.100 0.031 0.000 1.008 377 T CB 1.348 70.210 68.868 -0.010 0.000 1.170 377 T HN 0.582 nan 8.240 nan 0.000 0.509 378 D N 0.162 120.614 120.400 0.086 0.000 2.348 378 D HA 0.089 4.728 4.640 -0.002 0.000 0.272 378 D C 1.407 177.911 176.300 0.341 0.000 1.237 378 D CA -0.232 53.879 54.000 0.185 0.000 1.042 378 D CB -0.222 40.673 40.800 0.159 0.000 1.117 378 D HN 0.783 nan 8.370 nan 0.000 0.548 379 Y N -1.264 119.164 120.300 0.212 0.000 2.395 379 Y HA 0.079 4.628 4.550 -0.001 0.000 0.293 379 Y C 1.990 178.223 175.900 0.555 0.000 1.123 379 Y CA 0.882 59.184 58.100 0.338 0.000 1.227 379 Y CB -0.119 38.457 38.460 0.195 0.000 1.012 379 Y HN 0.283 nan 8.280 nan 0.000 0.552 380 R N 0.418 120.732 120.500 -0.309 0.000 2.310 380 R HA 0.412 4.751 4.340 -0.002 0.000 0.202 380 R C 1.444 177.832 176.300 0.147 0.000 0.933 380 R CA 0.749 56.773 56.100 -0.127 0.000 1.054 380 R CB 0.113 30.037 30.300 -0.626 0.000 0.985 380 R HN 0.526 nan 8.270 nan 0.000 0.489 381 G N 0.960 109.749 108.800 -0.020 0.000 2.349 381 G HA2 -0.328 3.631 3.960 -0.002 0.000 0.213 381 G HA3 -0.328 3.631 3.960 -0.002 0.000 0.213 381 G C -0.027 174.578 174.900 -0.492 0.000 1.044 381 G CA 0.067 45.055 45.100 -0.187 0.000 0.633 381 G HN 0.451 nan 8.290 nan 0.000 0.506 382 E N 1.271 120.914 120.200 -0.929 0.000 2.422 382 E HA 0.539 4.888 4.350 -0.002 0.000 0.260 382 E C 0.938 177.274 176.600 -0.441 0.000 1.108 382 E CA 0.385 56.112 56.400 -1.122 0.000 0.943 382 E CB 0.648 29.723 29.700 -1.041 0.000 0.961 382 E HN 0.787 nan 8.360 nan 0.000 0.443 383 A N 3.238 125.870 122.820 -0.313 0.000 3.444 383 A HA 0.297 4.616 4.320 -0.002 0.000 0.189 383 A C 0.707 178.234 177.584 -0.095 0.000 1.542 383 A CA -0.283 51.668 52.037 -0.143 0.000 0.867 383 A CB 0.459 19.401 19.000 -0.096 0.000 1.712 383 A HN 0.718 nan 8.150 nan 0.000 0.556 384 K N -1.229 119.139 120.400 -0.053 0.000 2.365 384 K HA 0.093 4.412 4.320 -0.002 0.000 0.197 384 K C -0.056 176.525 176.600 -0.031 0.000 1.042 384 K CA 0.245 56.512 56.287 -0.033 0.000 0.987 384 K CB -0.056 32.431 32.500 -0.021 0.000 0.779 384 K HN 0.341 nan 8.250 nan 0.000 0.484 385 L N 3.071 124.273 121.223 -0.036 0.000 2.598 385 L HA 0.124 4.463 4.340 -0.002 0.000 0.241 385 L C -0.883 175.990 176.870 0.005 0.000 1.244 385 L CA -0.321 54.507 54.840 -0.021 0.000 1.198 385 L CB -0.396 41.650 42.059 -0.021 0.000 1.448 385 L HN -0.149 nan 8.230 nan 0.000 0.406 386 K N 2.605 123.011 120.400 0.010 0.000 2.427 386 K HA 0.021 4.340 4.320 -0.002 0.000 0.262 386 K C 1.195 177.863 176.600 0.112 0.000 1.094 386 K CA 0.973 57.283 56.287 0.038 0.000 1.184 386 K CB -0.715 31.837 32.500 0.086 0.000 0.796 386 K HN 0.808 nan 8.250 nan 0.000 0.491 387 G N 1.263 110.111 108.800 0.081 0.000 2.316 387 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.203 387 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.203 387 G C -0.458 174.624 174.900 0.302 0.000 0.999 387 G CA -0.181 45.041 45.100 0.202 0.000 0.649 387 G HN 0.475 nan 8.290 nan 0.000 0.489 388 L N 2.394 123.732 121.223 0.192 0.000 2.262 388 L HA 0.847 5.186 4.340 -0.002 0.000 0.288 388 L C -0.411 176.535 176.870 0.127 0.000 1.035 388 L CA -1.134 53.817 54.840 0.186 0.000 0.820 388 L CB 0.086 42.190 42.059 0.074 0.000 1.204 388 L HN 0.006 nan 8.230 nan 0.000 0.424 389 F N 2.543 122.406 119.950 -0.144 0.000 2.410 389 F HA 0.780 5.306 4.527 -0.001 0.000 0.324 389 F C 0.796 176.445 175.800 -0.253 0.000 1.093 389 F CA -0.633 57.230 58.000 -0.228 0.000 1.028 389 F CB 1.710 40.481 39.000 -0.381 0.000 1.309 389 F HN 0.480 nan 8.300 nan 0.000 0.499 390 S N -0.658 114.991 115.700 -0.085 0.000 2.565 390 S HA 0.868 5.337 4.470 -0.002 0.000 0.269 390 S C -1.788 172.689 174.600 -0.205 0.000 1.153 390 S CA -0.213 57.906 58.200 -0.134 0.000 0.835 390 S CB 1.527 64.671 63.200 -0.092 0.000 1.122 390 S HN 1.079 nan 8.310 nan 0.000 0.462 391 A N 0.932 123.641 122.820 -0.186 0.000 2.590 391 A HA 0.815 5.134 4.320 -0.002 0.000 0.296 391 A C 0.002 177.516 177.584 -0.118 0.000 1.050 391 A CA 0.153 52.054 52.037 -0.226 0.000 0.697 391 A CB 0.494 19.308 19.000 -0.310 0.000 1.277 391 A HN 2.434 nan 8.150 nan 0.000 0.411 392 G N 0.342 109.105 108.800 -0.062 0.000 2.699 392 G HA2 0.185 4.144 3.960 -0.002 0.000 0.686 392 G HA3 0.185 4.144 3.960 -0.002 0.000 0.686 392 G C 0.482 175.402 174.900 0.034 0.000 1.301 392 G CA 0.774 45.876 45.100 0.003 0.000 0.816 392 G HN 1.894 nan 8.290 nan 0.000 0.595 393 E N 0.144 120.380 120.200 0.059 0.000 2.271 393 E HA -0.301 4.048 4.350 -0.002 0.000 0.209 393 E C 2.665 179.194 176.600 -0.120 0.000 1.046 393 E CA 2.667 59.038 56.400 -0.048 0.000 0.840 393 E CB -0.321 29.302 29.700 -0.128 0.000 0.738 393 E HN 1.466 nan 8.360 nan 0.000 0.470 394 A N 0.829 123.614 122.820 -0.058 0.000 1.903 394 A HA -0.071 4.248 4.320 -0.002 0.000 0.219 394 A C 1.473 179.055 177.584 -0.005 0.000 1.191 394 A CA 1.956 53.972 52.037 -0.035 0.000 0.638 394 A CB -0.622 18.356 19.000 -0.037 0.000 0.823 394 A HN 0.477 nan 8.150 nan 0.000 0.451 395 A N -2.708 120.114 122.820 0.003 0.000 2.468 395 A HA 0.523 4.842 4.320 -0.002 0.000 0.277 395 A C 0.029 177.661 177.584 0.080 0.000 1.203 395 A CA 0.240 52.293 52.037 0.027 0.000 0.932 395 A CB 0.557 19.558 19.000 0.001 0.000 1.438 395 A HN 0.897 nan 8.150 nan 0.000 0.468 396 C N -0.376 118.983 119.300 0.098 0.000 3.075 396 C HA 0.381 4.840 4.460 -0.002 0.000 0.262 396 C C 0.630 175.750 174.990 0.216 0.000 1.371 396 C CA -0.873 58.230 59.018 0.142 0.000 1.594 396 C CB -1.878 25.911 27.740 0.081 0.000 1.849 396 C HN 0.826 nan 8.230 nan 0.000 0.475 397 W N 2.483 123.803 121.300 0.032 0.000 2.425 397 W HA 0.114 4.774 4.660 -0.001 0.000 0.277 397 W C 0.809 177.349 176.519 0.036 0.000 1.231 397 W CA 1.570 58.930 57.345 0.026 0.000 1.248 397 W CB -0.450 29.016 29.460 0.009 0.000 1.117 397 W HN 0.734 nan 8.180 nan 0.000 0.568 398 D N -0.325 120.198 120.400 0.205 0.000 3.508 398 D HA -0.258 4.381 4.640 -0.002 0.000 0.232 398 D C 0.556 176.779 176.300 -0.128 0.000 1.131 398 D CA 1.357 55.391 54.000 0.058 0.000 1.040 398 D CB -1.042 39.799 40.800 0.069 0.000 0.879 398 D HN 0.434 nan 8.370 nan 0.000 0.407 399 M N -0.800 118.640 119.600 -0.268 0.000 2.496 399 M HA 0.308 4.787 4.480 -0.002 0.000 0.330 399 M C 0.341 176.350 176.300 -0.484 0.000 1.133 399 M CA -0.211 54.825 55.300 -0.440 0.000 0.964 399 M CB 0.780 32.977 32.600 -0.673 0.000 1.401 399 M HN 0.127 nan 8.290 nan 0.000 0.520 400 H N 0.815 119.847 119.070 -0.064 0.000 2.501 400 H HA 0.467 5.022 4.556 -0.002 0.000 0.281 400 H C 1.474 176.798 175.328 -0.008 0.000 0.988 400 H CA 1.130 57.155 56.048 -0.040 0.000 1.232 400 H CB 0.407 30.168 29.762 -0.001 0.000 1.455 400 H HN 0.514 nan 8.280 nan 0.000 0.501 401 G N 1.255 110.129 108.800 0.124 0.000 2.527 401 G HA2 -0.322 3.637 3.960 -0.002 0.000 0.268 401 G HA3 -0.322 3.637 3.960 -0.002 0.000 0.268 401 G C -0.008 174.935 174.900 0.071 0.000 1.175 401 G CA 0.369 45.562 45.100 0.154 0.000 0.962 401 G HN 0.281 nan 8.290 nan 0.000 0.560 402 F N 2.797 122.811 119.950 0.107 0.000 2.668 402 F HA 0.471 4.997 4.527 -0.001 0.000 0.297 402 F C 1.099 176.964 175.800 0.108 0.000 1.124 402 F CA 0.380 58.450 58.000 0.116 0.000 1.353 402 F CB 0.209 39.286 39.000 0.129 0.000 0.992 402 F HN 0.437 nan 8.300 nan 0.000 0.524 403 N N 0.554 119.371 118.700 0.194 0.000 3.507 403 N HA 0.036 4.775 4.740 -0.002 0.000 0.212 403 N C -0.676 174.901 175.510 0.112 0.000 1.340 403 N CA -0.510 52.628 53.050 0.146 0.000 0.844 403 N CB 0.856 39.436 38.487 0.156 0.000 1.647 403 N HN 0.108 nan 8.380 nan 0.000 0.694 404 R N 3.025 123.562 120.500 0.061 0.000 2.694 404 R HA 0.251 4.590 4.340 -0.002 0.000 0.268 404 R C -0.944 175.380 176.300 0.041 0.000 1.061 404 R CA 0.021 56.150 56.100 0.049 0.000 1.133 404 R CB 0.731 30.782 30.300 -0.416 0.000 1.020 404 R HN 0.430 nan 8.270 nan 0.000 0.475 405 L N 3.621 124.896 121.223 0.086 0.000 2.272 405 L HA 0.373 4.712 4.340 -0.002 0.000 0.289 405 L C 0.192 177.138 176.870 0.127 0.000 1.032 405 L CA -0.286 54.613 54.840 0.098 0.000 0.810 405 L CB 1.273 43.408 42.059 0.127 0.000 1.205 405 L HN 0.951 nan 8.230 nan 0.000 0.422 406 G N 3.209 112.107 108.800 0.162 0.000 2.268 406 G HA2 0.224 4.183 3.960 -0.002 0.000 0.257 406 G HA3 0.224 4.183 3.960 -0.002 0.000 0.257 406 G C 0.968 176.096 174.900 0.380 0.000 0.827 406 G CA 0.554 45.868 45.100 0.357 0.000 0.960 406 G HN 1.460 nan 8.290 nan 0.000 0.353 407 G N 1.651 110.576 108.800 0.208 0.000 2.141 407 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.242 407 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.242 407 G C 0.863 175.806 174.900 0.072 0.000 0.982 407 G CA 0.667 45.764 45.100 -0.005 0.000 0.662 407 G HN 0.793 nan 8.290 nan 0.000 0.527 408 N N -0.650 118.103 118.700 0.088 0.000 2.439 408 N HA 0.072 4.811 4.740 -0.002 0.000 0.176 408 N C 2.292 177.810 175.510 0.013 0.000 1.029 408 N CA 0.653 53.762 53.050 0.098 0.000 0.886 408 N CB 0.058 38.608 38.487 0.106 0.000 1.057 408 N HN 0.253 nan 8.380 nan 0.000 0.437 409 S N 0.769 116.432 115.700 -0.062 0.000 2.370 409 S HA -0.111 4.358 4.470 -0.002 0.000 0.226 409 S C 1.636 176.245 174.600 0.014 0.000 1.033 409 S CA 1.273 59.419 58.200 -0.090 0.000 1.011 409 S CB -0.144 62.875 63.200 -0.301 0.000 0.852 409 S HN 0.295 nan 8.310 nan 0.000 0.457 410 V N -0.152 119.779 119.914 0.028 0.000 3.337 410 V HA 0.472 4.591 4.120 -0.002 0.000 0.343 410 V C 1.063 177.217 176.094 0.100 0.000 1.302 410 V CA 0.811 63.147 62.300 0.061 0.000 1.268 410 V CB 0.024 31.880 31.823 0.055 0.000 1.185 410 V HN 0.379 nan 8.190 nan 0.000 0.447 411 S N -0.190 115.575 115.700 0.107 0.000 2.670 411 S HA 0.084 4.553 4.470 -0.002 0.000 0.241 411 S C 1.693 176.387 174.600 0.155 0.000 1.077 411 S CA 0.664 58.978 58.200 0.190 0.000 0.899 411 S CB 0.176 63.566 63.200 0.318 0.000 0.835 411 S HN 0.743 nan 8.310 nan 0.000 0.481 412 E N 1.148 121.353 120.200 0.007 0.000 2.107 412 E HA -0.010 4.339 4.350 -0.002 0.000 0.191 412 E C 1.947 178.575 176.600 0.047 0.000 0.982 412 E CA 0.985 57.365 56.400 -0.033 0.000 0.809 412 E CB -0.286 29.402 29.700 -0.021 0.000 0.756 412 E HN 0.543 nan 8.360 nan 0.000 0.459 413 A N 0.784 123.634 122.820 0.050 0.000 1.841 413 A HA -0.177 4.142 4.320 -0.002 0.000 0.216 413 A C 2.413 180.008 177.584 0.019 0.000 1.199 413 A CA 1.941 53.996 52.037 0.031 0.000 0.621 413 A CB -0.925 18.102 19.000 0.046 0.000 0.835 413 A HN 0.220 nan 8.150 nan 0.000 0.445 414 V N -0.530 119.415 119.914 0.052 0.000 2.358 414 V HA -0.194 3.925 4.120 -0.002 0.000 0.246 414 V C 2.544 178.635 176.094 -0.004 0.000 1.047 414 V CA 1.703 64.028 62.300 0.042 0.000 1.035 414 V CB -0.964 30.903 31.823 0.073 0.000 0.658 414 V HN 0.353 nan 8.190 nan 0.000 0.452 415 V N 0.689 120.628 119.914 0.043 0.000 2.214 415 V HA -0.335 3.784 4.120 -0.002 0.000 0.247 415 V C 2.823 178.894 176.094 -0.039 0.000 1.051 415 V CA 2.459 64.783 62.300 0.040 0.000 1.003 415 V CB -1.397 30.594 31.823 0.280 0.000 0.635 415 V HN 0.551 nan 8.190 nan 0.000 0.447 416 A N 0.379 123.174 122.820 -0.042 0.000 1.971 416 A HA -0.237 4.082 4.320 -0.002 0.000 0.222 416 A C 2.362 179.756 177.584 -0.318 0.000 1.182 416 A CA 2.403 54.209 52.037 -0.384 0.000 0.649 416 A CB -1.391 17.286 19.000 -0.538 0.000 0.818 416 A HN 0.650 nan 8.150 nan 0.000 0.458 417 G N -1.028 107.666 108.800 -0.176 0.000 2.422 417 G HA2 -0.166 3.793 3.960 -0.002 0.000 0.218 417 G HA3 -0.166 3.793 3.960 -0.002 0.000 0.218 417 G C 1.611 176.452 174.900 -0.098 0.000 1.146 417 G CA 1.160 46.188 45.100 -0.121 0.000 0.769 417 G HN 0.529 nan 8.290 nan 0.000 0.547 418 M N -0.459 119.054 119.600 -0.145 0.000 2.123 418 M HA 0.107 4.586 4.480 -0.002 0.000 0.263 418 M C 2.362 178.572 176.300 -0.149 0.000 1.069 418 M CA 0.874 56.053 55.300 -0.202 0.000 1.133 418 M CB -0.310 31.951 32.600 -0.564 0.000 1.356 418 M HN 0.138 nan 8.290 nan 0.000 0.415 419 I N 0.015 120.446 120.570 -0.232 0.000 2.087 419 I HA -0.182 3.987 4.170 -0.002 0.000 0.231 419 I C 2.293 178.236 176.117 -0.290 0.000 1.058 419 I CA 1.215 62.385 61.300 -0.216 0.000 1.328 419 I CB -0.740 37.190 38.000 -0.117 0.000 1.079 419 I HN -0.041 nan 8.210 nan 0.000 0.397 420 V N 1.299 121.038 119.914 -0.291 0.000 2.764 420 V HA -0.273 3.846 4.120 -0.002 0.000 0.261 420 V C 2.325 178.411 176.094 -0.014 0.000 1.108 420 V CA 1.881 64.085 62.300 -0.160 0.000 1.129 420 V CB -1.858 29.786 31.823 -0.299 0.000 0.701 420 V HN 0.655 nan 8.190 nan 0.000 0.495 421 G N -0.577 108.202 108.800 -0.036 0.000 2.404 421 G HA2 -0.145 3.814 3.960 -0.002 0.000 0.214 421 G HA3 -0.145 3.814 3.960 -0.002 0.000 0.214 421 G C 1.431 176.403 174.900 0.120 0.000 1.189 421 G CA 0.337 45.478 45.100 0.070 0.000 0.789 421 G HN 0.456 nan 8.290 nan 0.000 0.533 422 E N 0.394 120.643 120.200 0.082 0.000 2.118 422 E HA -0.109 4.240 4.350 -0.002 0.000 0.195 422 E C 2.049 178.783 176.600 0.224 0.000 0.992 422 E CA 0.838 57.302 56.400 0.106 0.000 0.804 422 E CB -0.398 29.339 29.700 0.061 0.000 0.741 422 E HN 0.753 nan 8.360 nan 0.000 0.458 423 Y N -1.453 118.938 120.300 0.152 0.000 2.516 423 Y HA -0.104 4.445 4.550 -0.002 0.000 0.291 423 Y C 2.034 178.051 175.900 0.195 0.000 1.131 423 Y CA -0.249 57.970 58.100 0.198 0.000 1.281 423 Y CB 0.070 38.671 38.460 0.235 0.000 1.013 423 Y HN -0.005 nan 8.280 nan 0.000 0.554 424 F N 0.380 120.312 119.950 -0.030 0.000 2.262 424 F HA 0.077 4.603 4.527 -0.002 0.000 0.292 424 F C 2.240 177.921 175.800 -0.198 0.000 1.081 424 F CA 0.647 58.370 58.000 -0.462 0.000 1.355 424 F CB -0.605 38.121 39.000 -0.456 0.000 1.069 424 F HN -0.091 nan 8.300 nan 0.000 0.506 425 A N 0.065 122.848 122.820 -0.062 0.000 1.877 425 A HA -0.195 4.124 4.320 -0.002 0.000 0.216 425 A C 2.255 179.785 177.584 -0.090 0.000 1.186 425 A CA 1.786 53.747 52.037 -0.127 0.000 0.620 425 A CB -0.981 18.009 19.000 -0.018 0.000 0.822 425 A HN 0.468 nan 8.150 nan 0.000 0.443 426 E N -1.264 118.953 120.200 0.029 0.000 2.033 426 E HA -0.304 4.045 4.350 -0.002 0.000 0.199 426 E C 1.942 178.561 176.600 0.032 0.000 1.011 426 E CA 1.773 58.209 56.400 0.060 0.000 0.815 426 E CB -0.290 29.503 29.700 0.155 0.000 0.755 426 E HN 0.852 nan 8.360 nan 0.000 0.451 427 H N -0.076 118.973 119.070 -0.035 0.000 2.265 427 H HA -0.162 4.393 4.556 -0.002 0.000 0.295 427 H C 2.211 177.465 175.328 -0.124 0.000 1.084 427 H CA 2.472 58.503 56.048 -0.028 0.000 1.261 427 H CB -0.531 29.246 29.762 0.026 0.000 1.360 427 H HN 0.203 nan 8.280 nan 0.000 0.487 428 C N 0.669 119.777 119.300 -0.321 0.000 2.413 428 C HA -0.039 4.420 4.460 -0.002 0.000 0.277 428 C C 3.105 177.939 174.990 -0.261 0.000 1.265 428 C CA 1.045 59.836 59.018 -0.379 0.000 1.752 428 C CB -1.443 26.005 27.740 -0.485 0.000 1.998 428 C HN 0.794 nan 8.230 nan 0.000 0.489 429 A N 0.513 123.218 122.820 -0.192 0.000 2.066 429 A HA -0.074 4.245 4.320 -0.002 0.000 0.218 429 A C 1.879 179.400 177.584 -0.105 0.000 1.157 429 A CA 1.498 53.462 52.037 -0.122 0.000 0.670 429 A CB -0.264 18.687 19.000 -0.082 0.000 0.804 429 A HN 0.690 nan 8.150 nan 0.000 0.453 430 N N -1.102 117.522 118.700 -0.126 0.000 2.622 430 N HA 0.017 4.756 4.740 -0.002 0.000 0.213 430 N C 0.694 176.125 175.510 -0.131 0.000 1.037 430 N CA 0.769 53.761 53.050 -0.097 0.000 0.999 430 N CB -1.034 37.423 38.487 -0.051 0.000 1.342 430 N HN 0.218 nan 8.380 nan 0.000 0.465 431 T N 3.179 117.603 114.554 -0.218 0.000 2.867 431 T HA -0.090 4.259 4.350 -0.002 0.000 0.290 431 T C -0.350 174.251 174.700 -0.166 0.000 1.025 431 T CA 0.474 62.440 62.100 -0.222 0.000 1.146 431 T CB 0.071 68.641 68.868 -0.497 0.000 1.024 431 T HN 0.005 nan 8.240 nan 0.000 0.519 432 Q N 3.370 123.115 119.800 -0.093 0.000 2.312 432 Q HA 0.562 4.901 4.340 -0.002 0.000 0.263 432 Q C -0.569 175.385 176.000 -0.078 0.000 0.995 432 Q CA -0.599 55.156 55.803 -0.080 0.000 0.853 432 Q CB 2.124 30.828 28.738 -0.057 0.000 1.300 432 Q HN 0.488 nan 8.270 nan 0.000 0.448 433 V N 1.404 121.248 119.914 -0.115 0.000 2.815 433 V HA 0.257 4.376 4.120 -0.002 0.000 0.314 433 V C -0.223 175.733 176.094 -0.231 0.000 1.064 433 V CA -0.704 61.478 62.300 -0.196 0.000 0.952 433 V CB 2.174 33.809 31.823 -0.314 0.000 1.020 433 V HN 0.692 nan 8.190 nan 0.000 0.439 434 D N 3.785 124.026 120.400 -0.266 0.000 2.518 434 D HA 0.281 4.920 4.640 -0.002 0.000 0.230 434 D C -0.422 175.732 176.300 -0.245 0.000 1.138 434 D CA -0.229 53.668 54.000 -0.171 0.000 0.964 434 D CB 0.562 41.340 40.800 -0.036 0.000 1.011 434 D HN 0.353 nan 8.370 nan 0.000 0.517 435 L N 2.825 123.892 121.223 -0.260 0.000 2.433 435 L HA 0.150 4.489 4.340 -0.002 0.000 0.275 435 L C 0.870 177.719 176.870 -0.035 0.000 1.128 435 L CA 0.326 55.056 54.840 -0.183 0.000 0.875 435 L CB 0.584 42.554 42.059 -0.149 0.000 1.171 435 L HN 0.095 nan 8.230 nan 0.000 0.463 436 E N 1.114 121.350 120.200 0.059 0.000 2.158 436 E HA 0.125 4.474 4.350 -0.002 0.000 0.271 436 E C 0.804 177.445 176.600 0.068 0.000 0.911 436 E CA -0.194 56.247 56.400 0.067 0.000 0.767 436 E CB 1.695 31.457 29.700 0.103 0.000 1.120 436 E HN 0.704 nan 8.360 nan 0.000 0.405 437 T N 0.745 115.323 114.554 0.041 0.000 2.759 437 T HA -0.256 4.093 4.350 -0.002 0.000 0.269 437 T C 1.722 176.455 174.700 0.055 0.000 1.042 437 T CA 1.236 63.359 62.100 0.038 0.000 1.140 437 T CB 0.029 68.909 68.868 0.020 0.000 0.864 437 T HN 0.358 nan 8.240 nan 0.000 0.455 438 K N 0.700 121.135 120.400 0.059 0.000 2.097 438 K HA -0.082 4.237 4.320 -0.002 0.000 0.206 438 K C 2.405 179.062 176.600 0.095 0.000 1.049 438 K CA 1.568 57.893 56.287 0.064 0.000 0.933 438 K CB -0.448 32.086 32.500 0.057 0.000 0.717 438 K HN 0.335 nan 8.250 nan 0.000 0.442 439 T N 1.692 116.320 114.554 0.122 0.000 2.732 439 T HA -0.052 4.297 4.350 -0.002 0.000 0.261 439 T C 1.627 176.453 174.700 0.210 0.000 1.040 439 T CA 0.898 63.108 62.100 0.182 0.000 1.145 439 T CB -0.067 68.910 68.868 0.183 0.000 0.866 439 T HN 0.076 nan 8.240 nan 0.000 0.427 440 L N 1.273 122.579 121.223 0.138 0.000 1.978 440 L HA -0.179 4.160 4.340 -0.002 0.000 0.218 440 L C 2.545 179.497 176.870 0.137 0.000 1.075 440 L CA 2.111 57.018 54.840 0.112 0.000 0.767 440 L CB -1.246 40.856 42.059 0.071 0.000 0.890 440 L HN 0.446 nan 8.230 nan 0.000 0.434 441 E N -0.259 120.002 120.200 0.102 0.000 2.070 441 E HA -0.295 4.054 4.350 -0.002 0.000 0.197 441 E C 2.189 178.845 176.600 0.093 0.000 1.004 441 E CA 1.644 58.092 56.400 0.081 0.000 0.805 441 E CB -0.093 29.639 29.700 0.054 0.000 0.744 441 E HN 0.338 nan 8.360 nan 0.000 0.451 442 K N 0.111 120.576 120.400 0.107 0.000 2.034 442 K HA -0.219 4.100 4.320 -0.002 0.000 0.214 442 K C 1.916 178.530 176.600 0.023 0.000 1.051 442 K CA 1.700 58.020 56.287 0.055 0.000 0.931 442 K CB -0.199 32.334 32.500 0.054 0.000 0.715 442 K HN 0.008 nan 8.250 nan 0.000 0.446 443 F N 0.232 120.167 119.950 -0.025 0.000 2.113 443 F HA -0.194 4.332 4.527 -0.002 0.000 0.297 443 F C 2.258 178.049 175.800 -0.015 0.000 1.103 443 F CA 1.080 59.058 58.000 -0.037 0.000 1.248 443 F CB -0.535 38.432 39.000 -0.054 0.000 0.999 443 F HN -0.148 nan 8.300 nan 0.000 0.475 444 V N 0.183 120.210 119.914 0.188 0.000 2.237 444 V HA -0.300 3.819 4.120 -0.002 0.000 0.245 444 V C 2.154 178.284 176.094 0.061 0.000 1.046 444 V CA 1.988 64.353 62.300 0.108 0.000 1.007 444 V CB -0.742 31.131 31.823 0.084 0.000 0.638 444 V HN 0.251 nan 8.190 nan 0.000 0.445 445 K N 0.495 120.924 120.400 0.047 0.000 2.281 445 K HA -0.100 4.219 4.320 -0.002 0.000 0.203 445 K C 2.101 178.708 176.600 0.013 0.000 1.046 445 K CA 1.322 57.624 56.287 0.025 0.000 0.938 445 K CB -0.507 32.005 32.500 0.020 0.000 0.737 445 K HN 0.579 nan 8.250 nan 0.000 0.458 446 G N 0.517 109.316 108.800 -0.002 0.000 2.430 446 G HA2 -0.181 3.778 3.960 -0.002 0.000 0.216 446 G HA3 -0.181 3.778 3.960 -0.002 0.000 0.216 446 G C 1.448 176.348 174.900 0.001 0.000 1.146 446 G CA 0.085 45.162 45.100 -0.037 0.000 0.793 446 G HN 0.096 nan 8.290 nan 0.000 0.537 447 Q N 0.474 120.294 119.800 0.033 0.000 2.137 447 Q HA 0.030 4.369 4.340 -0.002 0.000 0.198 447 Q C 2.435 178.477 176.000 0.070 0.000 0.960 447 Q CA 0.702 56.552 55.803 0.078 0.000 0.847 447 Q CB -0.148 28.630 28.738 0.066 0.000 0.915 447 Q HN 0.614 nan 8.270 nan 0.000 0.448 448 E N 0.651 120.874 120.200 0.038 0.000 2.058 448 E HA -0.178 4.171 4.350 -0.002 0.000 0.194 448 E C 1.906 178.525 176.600 0.032 0.000 0.997 448 E CA 1.074 57.486 56.400 0.020 0.000 0.801 448 E CB -0.080 29.631 29.700 0.018 0.000 0.746 448 E HN 0.290 nan 8.360 nan 0.000 0.450 449 A N 1.324 124.172 122.820 0.046 0.000 1.883 449 A HA -0.242 4.077 4.320 -0.002 0.000 0.217 449 A C 2.100 179.748 177.584 0.107 0.000 1.186 449 A CA 1.586 53.655 52.037 0.053 0.000 0.624 449 A CB -0.890 18.131 19.000 0.035 0.000 0.822 449 A HN 0.381 nan 8.150 nan 0.000 0.444 450 Y N 0.315 120.592 120.300 -0.039 0.000 2.114 450 Y HA -0.263 4.286 4.550 -0.001 0.000 0.282 450 Y C 2.338 178.220 175.900 -0.029 0.000 1.165 450 Y CA 1.941 60.018 58.100 -0.039 0.000 1.148 450 Y CB -0.573 37.852 38.460 -0.059 0.000 0.972 450 Y HN 0.247 nan 8.280 nan 0.000 0.504 451 M N 0.232 119.778 119.600 -0.089 0.000 2.080 451 M HA -0.244 4.235 4.480 -0.002 0.000 0.260 451 M C 2.237 178.492 176.300 -0.075 0.000 1.068 451 M CA 1.733 56.923 55.300 -0.183 0.000 1.109 451 M CB -1.148 31.373 32.600 -0.131 0.000 1.342 451 M HN 0.229 nan 8.290 nan 0.000 0.405 452 K N -0.065 120.325 120.400 -0.015 0.000 2.009 452 K HA -0.132 4.187 4.320 -0.002 0.000 0.210 452 K C 2.149 178.757 176.600 0.013 0.000 1.049 452 K CA 1.923 58.212 56.287 0.003 0.000 0.929 452 K CB 0.001 32.510 32.500 0.015 0.000 0.714 452 K HN 0.191 nan 8.250 nan 0.000 0.440 453 S N 1.431 117.156 115.700 0.042 0.000 2.372 453 S HA -0.195 4.274 4.470 -0.002 0.000 0.227 453 S C 1.882 176.503 174.600 0.035 0.000 1.044 453 S CA 1.466 59.699 58.200 0.054 0.000 1.050 453 S CB -0.374 62.891 63.200 0.108 0.000 0.901 453 S HN 0.240 nan 8.310 nan 0.000 0.447 454 L N 0.916 122.148 121.223 0.016 0.000 2.042 454 L HA -0.121 4.218 4.340 -0.002 0.000 0.210 454 L C 2.311 179.167 176.870 -0.023 0.000 1.076 454 L CA 0.967 55.797 54.840 -0.018 0.000 0.749 454 L CB -0.733 41.269 42.059 -0.096 0.000 0.893 454 L HN 0.232 nan 8.230 nan 0.000 0.432 455 V N -0.416 119.485 119.914 -0.022 0.000 2.379 455 V HA -0.195 3.924 4.120 -0.002 0.000 0.245 455 V C 2.003 178.091 176.094 -0.009 0.000 1.044 455 V CA 1.579 63.869 62.300 -0.017 0.000 1.036 455 V CB -0.495 31.321 31.823 -0.012 0.000 0.664 455 V HN 0.468 nan 8.190 nan 0.000 0.453 456 E N 0.448 120.647 120.200 -0.001 0.000 2.502 456 E HA 0.046 4.395 4.350 -0.002 0.000 0.194 456 E C 1.080 177.681 176.600 0.002 0.000 1.062 456 E CA 0.101 56.502 56.400 0.002 0.000 0.867 456 E CB 0.094 29.798 29.700 0.007 0.000 0.888 456 E HN 0.441 nan 8.360 nan 0.000 0.510 457 S N 0.989 116.690 115.700 0.001 0.000 2.558 457 S HA -0.065 4.404 4.470 -0.002 0.000 0.291 457 S C 0.773 175.371 174.600 -0.004 0.000 1.306 457 S CA 0.335 58.536 58.200 0.001 0.000 1.056 457 S CB 0.537 63.736 63.200 -0.001 0.000 0.836 457 S HN 0.156 nan 8.310 nan 0.000 0.504 458 K N 2.802 123.200 120.400 -0.003 0.000 2.438 458 K HA 0.215 4.534 4.320 -0.002 0.000 0.206 458 K C 1.147 177.743 176.600 -0.006 0.000 1.081 458 K CA 0.080 56.364 56.287 -0.005 0.000 1.053 458 K CB 0.367 32.865 32.500 -0.002 0.000 0.908 458 K HN 0.674 nan 8.250 nan 0.000 0.556 459 G N 1.530 110.325 108.800 -0.007 0.000 2.750 459 G HA2 0.014 3.973 3.960 -0.002 0.000 0.250 459 G HA3 0.014 3.973 3.960 -0.002 0.000 0.250 459 G C 0.353 175.246 174.900 -0.012 0.000 1.230 459 G CA 0.157 45.251 45.100 -0.009 0.000 0.883 459 G HN 0.208 nan 8.290 nan 0.000 0.573 460 T N -2.011 112.537 114.554 -0.011 0.000 3.584 460 T HA 0.374 4.723 4.350 -0.002 0.000 0.259 460 T C -0.343 174.350 174.700 -0.011 0.000 1.009 460 T CA -0.550 61.544 62.100 -0.010 0.000 1.103 460 T CB 0.500 69.365 68.868 -0.005 0.000 1.099 460 T HN 0.361 nan 8.240 nan 0.000 0.539 461 E N 1.550 121.739 120.200 -0.018 0.000 2.191 461 E HA 0.307 4.656 4.350 -0.002 0.000 0.278 461 E C -1.057 175.523 176.600 -0.034 0.000 0.972 461 E CA -0.540 55.849 56.400 -0.018 0.000 0.804 461 E CB 1.969 31.659 29.700 -0.017 0.000 1.110 461 E HN 0.371 nan 8.360 nan 0.000 0.394 462 D N 2.307 122.696 120.400 -0.019 0.000 2.365 462 D HA 0.005 4.644 4.640 -0.002 0.000 0.237 462 D C 0.986 177.251 176.300 -0.058 0.000 1.190 462 D CA -0.122 53.862 54.000 -0.028 0.000 0.867 462 D CB 0.961 41.784 40.800 0.039 0.000 1.050 462 D HN 0.164 nan 8.370 nan 0.000 0.491 463 V N 5.099 124.907 119.914 -0.177 0.000 2.546 463 V HA -0.220 3.899 4.120 -0.002 0.000 0.254 463 V C 1.511 177.522 176.094 -0.138 0.000 1.076 463 V CA 1.761 63.936 62.300 -0.208 0.000 1.087 463 V CB -0.648 30.964 31.823 -0.352 0.000 0.674 463 V HN 0.670 nan 8.190 nan 0.000 0.470 464 F N -0.152 119.789 119.950 -0.016 0.000 2.502 464 F HA -0.011 4.515 4.527 -0.002 0.000 0.298 464 F C 2.337 178.134 175.800 -0.006 0.000 1.111 464 F CA 1.028 59.020 58.000 -0.015 0.000 1.445 464 F CB 0.019 39.010 39.000 -0.016 0.000 1.081 464 F HN 0.161 nan 8.300 nan 0.000 0.558 465 K N 0.101 120.594 120.400 0.156 0.000 2.242 465 K HA 0.082 4.401 4.320 -0.002 0.000 0.200 465 K C 1.814 178.454 176.600 0.066 0.000 1.050 465 K CA 0.701 57.046 56.287 0.097 0.000 0.981 465 K CB 0.143 32.686 32.500 0.070 0.000 0.795 465 K HN 0.265 nan 8.250 nan 0.000 0.477 466 I N 1.624 122.224 120.570 0.049 0.000 2.286 466 I HA -0.231 3.938 4.170 -0.002 0.000 0.245 466 I C 2.450 178.592 176.117 0.042 0.000 1.104 466 I CA 1.021 62.342 61.300 0.036 0.000 1.397 466 I CB -0.171 37.840 38.000 0.020 0.000 1.072 466 I HN 0.075 nan 8.210 nan 0.000 0.417 467 K N 1.903 122.334 120.400 0.053 0.000 1.991 467 K HA -0.212 4.107 4.320 -0.002 0.000 0.212 467 K C 1.619 178.256 176.600 0.061 0.000 1.049 467 K CA 2.230 58.553 56.287 0.060 0.000 0.932 467 K CB -0.535 32.026 32.500 0.101 0.000 0.717 467 K HN 0.291 nan 8.250 nan 0.000 0.441 468 N N -0.493 118.255 118.700 0.080 0.000 2.289 468 N HA -0.170 4.570 4.740 -0.002 0.000 0.184 468 N C 1.819 177.356 175.510 0.045 0.000 1.016 468 N CA 0.747 53.833 53.050 0.061 0.000 0.872 468 N CB -0.091 38.434 38.487 0.064 0.000 0.973 468 N HN 0.127 nan 8.380 nan 0.000 0.433 469 R N 1.663 122.189 120.500 0.043 0.000 2.090 469 R HA 0.044 4.383 4.340 -0.002 0.000 0.228 469 R C 2.068 178.381 176.300 0.022 0.000 1.110 469 R CA 0.987 57.107 56.100 0.033 0.000 0.973 469 R CB -0.478 29.842 30.300 0.033 0.000 0.869 469 R HN 0.249 nan 8.270 nan 0.000 0.440 470 M N 0.626 120.237 119.600 0.019 0.000 2.086 470 M HA -0.198 4.281 4.480 -0.002 0.000 0.261 470 M C 1.272 177.558 176.300 -0.024 0.000 1.067 470 M CA 1.994 57.293 55.300 -0.001 0.000 1.116 470 M CB -0.135 32.465 32.600 -0.001 0.000 1.348 470 M HN 0.054 nan 8.290 nan 0.000 0.407 471 K N -0.137 120.258 120.400 -0.007 0.000 2.280 471 K HA -0.138 4.181 4.320 -0.002 0.000 0.202 471 K C 1.434 178.037 176.600 0.005 0.000 1.047 471 K CA 1.329 57.612 56.287 -0.008 0.000 0.942 471 K CB -0.375 32.142 32.500 0.028 0.000 0.739 471 K HN 0.536 nan 8.250 nan 0.000 0.457 472 D N 0.909 121.319 120.400 0.016 0.000 2.120 472 D HA -0.078 4.561 4.640 -0.002 0.000 0.202 472 D C 2.137 178.450 176.300 0.022 0.000 0.972 472 D CA 0.996 55.016 54.000 0.033 0.000 0.837 472 D CB 0.117 40.940 40.800 0.037 0.000 0.989 472 D HN -0.056 nan 8.370 nan 0.000 0.469 473 V N 1.951 121.866 119.914 0.002 0.000 2.252 473 V HA -0.295 3.824 4.120 -0.002 0.000 0.249 473 V C 2.622 178.701 176.094 -0.025 0.000 1.056 473 V CA 1.357 63.655 62.300 -0.003 0.000 1.022 473 V CB -0.507 31.310 31.823 -0.010 0.000 0.641 473 V HN 0.202 nan 8.190 nan 0.000 0.445 474 M N 0.042 119.576 119.600 -0.110 0.000 2.084 474 M HA -0.213 4.266 4.480 -0.002 0.000 0.259 474 M C 2.232 178.450 176.300 -0.137 0.000 1.072 474 M CA 1.962 57.099 55.300 -0.272 0.000 1.107 474 M CB -1.611 30.608 32.600 -0.635 0.000 1.299 474 M HN 0.469 nan 8.290 nan 0.000 0.413 475 D N 0.125 120.515 120.400 -0.017 0.000 2.311 475 D HA -0.183 4.456 4.640 -0.002 0.000 0.212 475 D C 1.244 177.665 176.300 0.202 0.000 0.972 475 D CA 0.972 55.113 54.000 0.236 0.000 0.887 475 D CB 0.181 41.114 40.800 0.222 0.000 0.915 475 D HN 0.382 nan 8.370 nan 0.000 0.497 476 D N -0.349 120.129 120.400 0.130 0.000 2.255 476 D HA -0.034 4.605 4.640 -0.002 0.000 0.224 476 D C 1.733 178.127 176.300 0.156 0.000 0.997 476 D CA 0.336 54.415 54.000 0.131 0.000 0.906 476 D CB 0.033 40.891 40.800 0.097 0.000 1.047 476 D HN 0.212 nan 8.370 nan 0.000 0.458 477 N N 0.641 119.427 118.700 0.143 0.000 2.333 477 N HA -0.053 4.686 4.740 -0.002 0.000 0.178 477 N C 1.375 176.991 175.510 0.177 0.000 1.018 477 N CA 0.446 53.606 53.050 0.184 0.000 0.882 477 N CB 0.542 39.122 38.487 0.155 0.000 0.984 477 N HN 0.023 nan 8.380 nan 0.000 0.434 478 V N 1.124 121.139 119.914 0.168 0.000 3.252 478 V HA 0.246 4.365 4.120 -0.002 0.000 0.350 478 V C 1.460 177.762 176.094 0.345 0.000 1.329 478 V CA -0.391 62.045 62.300 0.227 0.000 1.258 478 V CB -0.267 31.668 31.823 0.186 0.000 1.208 478 V HN 0.098 nan 8.190 nan 0.000 0.462 479 G N 0.387 109.332 108.800 0.241 0.000 2.447 479 G HA2 0.184 4.143 3.960 -0.002 0.000 0.269 479 G HA3 0.184 4.143 3.960 -0.002 0.000 0.269 479 G C 1.070 175.836 174.900 -0.223 0.000 1.455 479 G CA -0.273 44.916 45.100 0.149 0.000 1.061 479 G HN 0.269 nan 8.290 nan 0.000 0.545 480 I N -1.046 119.191 120.570 -0.556 0.000 2.315 480 I HA 0.005 4.174 4.170 -0.002 0.000 0.248 480 I C 0.428 176.189 176.117 -0.594 0.000 1.117 480 I CA 0.958 61.736 61.300 -0.870 0.000 1.404 480 I CB -0.164 37.279 38.000 -0.928 0.000 1.071 480 I HN 0.028 nan 8.210 nan 0.000 0.419 481 F N 1.886 121.742 119.950 -0.156 0.000 2.361 481 F HA 0.418 4.944 4.527 -0.001 0.000 0.364 481 F C 0.511 176.276 175.800 -0.058 0.000 1.117 481 F CA -0.782 57.160 58.000 -0.097 0.000 1.071 481 F CB 0.754 39.697 39.000 -0.096 0.000 1.188 481 F HN -0.189 nan 8.300 nan 0.000 0.464 482 R N 2.683 123.281 120.500 0.164 0.000 2.720 482 R HA 0.517 4.856 4.340 -0.002 0.000 0.272 482 R C -1.269 175.063 176.300 0.054 0.000 0.991 482 R CA -1.032 55.134 56.100 0.111 0.000 1.010 482 R CB 1.697 32.091 30.300 0.156 0.000 1.141 482 R HN 0.598 nan 8.270 nan 0.000 0.494 483 D N 0.035 120.449 120.400 0.024 0.000 2.736 483 D HA 0.091 4.730 4.640 -0.002 0.000 0.223 483 D C 0.580 176.917 176.300 0.062 0.000 1.231 483 D CA -0.687 53.315 54.000 0.003 0.000 0.818 483 D CB 1.254 41.987 40.800 -0.112 0.000 1.587 483 D HN 0.490 nan 8.370 nan 0.000 0.463 484 G N 1.283 110.136 108.800 0.089 0.000 2.649 484 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.220 484 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.220 484 G C -0.862 174.115 174.900 0.128 0.000 1.189 484 G CA 1.565 46.729 45.100 0.107 0.000 0.777 484 G HN 0.474 nan 8.290 nan 0.000 0.602 485 P HA -0.049 nan 4.420 nan 0.000 0.216 485 P C 1.407 178.860 177.300 0.255 0.000 1.153 485 P CA 1.272 64.498 63.100 0.211 0.000 0.848 485 P CB -0.196 31.665 31.700 0.268 0.000 0.787 486 H N -1.718 117.383 119.070 0.052 0.000 2.502 486 H HA 0.079 4.634 4.556 -0.002 0.000 0.283 486 H C 0.756 176.118 175.328 0.057 0.000 1.015 486 H CA 0.247 56.327 56.048 0.053 0.000 1.298 486 H CB -0.094 29.704 29.762 0.059 0.000 1.411 486 H HN 0.066 nan 8.280 nan 0.000 0.556 487 L N 0.889 122.224 121.223 0.186 0.000 2.715 487 L HA 0.055 4.394 4.340 -0.002 0.000 0.238 487 L C 1.244 178.170 176.870 0.093 0.000 1.212 487 L CA 0.787 55.703 54.840 0.127 0.000 1.017 487 L CB 0.108 42.239 42.059 0.120 0.000 1.269 487 L HN 0.212 nan 8.230 nan 0.000 0.452 488 E N -0.852 119.400 120.200 0.087 0.000 2.571 488 E HA -0.015 4.334 4.350 -0.002 0.000 0.204 488 E C 1.761 178.386 176.600 0.042 0.000 0.851 488 E CA 0.040 56.477 56.400 0.061 0.000 1.358 488 E CB 0.356 30.095 29.700 0.064 0.000 1.327 488 E HN 0.372 nan 8.360 nan 0.000 0.665 489 K N 0.768 121.185 120.400 0.029 0.000 2.362 489 K HA 0.100 4.419 4.320 -0.002 0.000 0.200 489 K C 1.542 178.149 176.600 0.012 0.000 1.046 489 K CA 1.125 57.412 56.287 0.001 0.000 0.952 489 K CB 0.275 32.745 32.500 -0.051 0.000 0.753 489 K HN 0.044 nan 8.250 nan 0.000 0.466 490 A N 1.326 124.164 122.820 0.030 0.000 1.864 490 A HA 0.048 4.367 4.320 -0.002 0.000 0.213 490 A C 2.179 179.784 177.584 0.036 0.000 1.266 490 A CA 0.711 52.768 52.037 0.033 0.000 0.612 490 A CB -0.691 18.338 19.000 0.049 0.000 0.940 490 A HN 0.075 nan 8.150 nan 0.000 0.463 491 V N 1.037 120.977 119.914 0.043 0.000 2.764 491 V HA -0.269 3.850 4.120 -0.002 0.000 0.261 491 V C 2.516 178.636 176.094 0.043 0.000 1.108 491 V CA 2.564 64.890 62.300 0.042 0.000 1.129 491 V CB -0.765 31.084 31.823 0.042 0.000 0.701 491 V HN 0.643 nan 8.190 nan 0.000 0.495 492 K N 0.573 120.995 120.400 0.038 0.000 2.063 492 K HA -0.035 4.284 4.320 -0.002 0.000 0.204 492 K C 2.070 178.694 176.600 0.040 0.000 1.039 492 K CA 1.431 57.740 56.287 0.036 0.000 0.957 492 K CB -0.427 32.089 32.500 0.028 0.000 0.764 492 K HN 0.394 nan 8.250 nan 0.000 0.447 493 E N 0.349 120.568 120.200 0.032 0.000 2.110 493 E HA -0.120 4.229 4.350 -0.002 0.000 0.193 493 E C 1.957 178.586 176.600 0.047 0.000 0.988 493 E CA 0.973 57.393 56.400 0.033 0.000 0.804 493 E CB -0.052 29.661 29.700 0.022 0.000 0.745 493 E HN 0.241 nan 8.360 nan 0.000 0.458 494 L N 0.633 121.884 121.223 0.048 0.000 2.127 494 L HA -0.226 4.113 4.340 -0.002 0.000 0.211 494 L C 2.574 179.509 176.870 0.108 0.000 1.089 494 L CA 1.322 56.199 54.840 0.061 0.000 0.757 494 L CB -0.359 41.727 42.059 0.045 0.000 0.899 494 L HN 0.251 nan 8.230 nan 0.000 0.434 495 E N 0.197 120.463 120.200 0.111 0.000 2.033 495 E HA -0.247 4.102 4.350 -0.002 0.000 0.189 495 E C 2.040 178.724 176.600 0.139 0.000 0.979 495 E CA 0.716 57.212 56.400 0.159 0.000 0.802 495 E CB 0.009 29.778 29.700 0.116 0.000 0.763 495 E HN 0.333 nan 8.360 nan 0.000 0.449 496 E N 0.052 120.302 120.200 0.083 0.000 2.333 496 E HA -0.206 4.143 4.350 -0.002 0.000 0.200 496 E C 1.738 178.373 176.600 0.057 0.000 1.010 496 E CA 0.637 57.070 56.400 0.055 0.000 0.841 496 E CB 0.173 29.896 29.700 0.038 0.000 0.757 496 E HN 0.213 nan 8.360 nan 0.000 0.508 497 L N -0.448 120.826 121.223 0.085 0.000 2.253 497 L HA -0.070 4.269 4.340 -0.002 0.000 0.205 497 L C 2.058 179.008 176.870 0.133 0.000 1.078 497 L CA 0.865 55.757 54.840 0.086 0.000 0.805 497 L CB -0.923 41.182 42.059 0.077 0.000 0.963 497 L HN 0.221 nan 8.230 nan 0.000 0.459 498 Y N 0.901 121.224 120.300 0.039 0.000 2.483 498 Y HA -0.188 4.361 4.550 -0.002 0.000 0.291 498 Y C 1.987 177.912 175.900 0.043 0.000 1.143 498 Y CA 1.285 59.411 58.100 0.044 0.000 1.289 498 Y CB -0.285 38.227 38.460 0.086 0.000 0.983 498 Y HN 0.172 nan 8.280 nan 0.000 0.556 499 K N -0.378 119.979 120.400 -0.072 0.000 2.262 499 K HA 0.021 4.340 4.320 -0.002 0.000 0.200 499 K C 1.835 178.381 176.600 -0.089 0.000 1.049 499 K CA 0.792 56.980 56.287 -0.164 0.000 0.979 499 K CB 0.159 32.610 32.500 -0.082 0.000 0.773 499 K HN 0.198 nan 8.250 nan 0.000 0.474 500 K N 0.787 121.172 120.400 -0.025 0.000 2.186 500 K HA -0.016 4.303 4.320 -0.002 0.000 0.202 500 K C 1.978 178.575 176.600 -0.006 0.000 1.052 500 K CA 1.199 57.479 56.287 -0.011 0.000 0.965 500 K CB 0.155 32.660 32.500 0.008 0.000 0.746 500 K HN 0.064 nan 8.250 nan 0.000 0.457 501 S N 1.381 117.091 115.700 0.017 0.000 2.584 501 S HA -0.063 4.406 4.470 -0.002 0.000 0.240 501 S C 1.294 175.911 174.600 0.028 0.000 0.975 501 S CA 0.772 58.996 58.200 0.040 0.000 0.949 501 S CB -0.186 63.082 63.200 0.114 0.000 0.761 501 S HN 0.238 nan 8.310 nan 0.000 0.536 502 K N 0.734 121.123 120.400 -0.018 0.000 2.358 502 K HA 0.242 4.561 4.320 -0.002 0.000 0.197 502 K C 0.044 176.639 176.600 -0.009 0.000 1.025 502 K CA -0.074 56.203 56.287 -0.017 0.000 1.104 502 K CB 0.121 32.568 32.500 -0.089 0.000 0.855 502 K HN 0.237 nan 8.250 nan 0.000 0.531 503 N N 1.456 120.147 118.700 -0.014 0.000 2.467 503 N HA 0.109 4.848 4.740 -0.002 0.000 0.278 503 N C -0.756 174.746 175.510 -0.014 0.000 1.306 503 N CA 0.031 53.074 53.050 -0.013 0.000 0.905 503 N CB 1.151 39.628 38.487 -0.017 0.000 1.236 503 N HN -0.129 nan 8.380 nan 0.000 0.509 504 V N -0.367 119.539 119.914 -0.015 0.000 2.863 504 V HA 0.749 4.868 4.120 -0.002 0.000 0.307 504 V C 0.876 176.948 176.094 -0.036 0.000 1.061 504 V CA -0.772 61.508 62.300 -0.033 0.000 1.024 504 V CB 1.785 33.577 31.823 -0.052 0.000 1.049 504 V HN 0.252 nan 8.190 nan 0.000 0.471 505 G N 2.817 111.587 108.800 -0.049 0.000 2.666 505 G HA2 0.704 4.663 3.960 -0.002 0.000 0.303 505 G HA3 0.704 4.663 3.960 -0.002 0.000 0.303 505 G C -0.895 173.966 174.900 -0.065 0.000 1.412 505 G CA -0.624 44.450 45.100 -0.045 0.000 0.979 505 G HN 0.849 nan 8.290 nan 0.000 0.507 506 I N -0.657 119.873 120.570 -0.066 0.000 2.566 506 I HA 0.566 4.735 4.170 -0.002 0.000 0.303 506 I C 0.650 176.740 176.117 -0.046 0.000 0.983 506 I CA -1.157 60.096 61.300 -0.078 0.000 1.235 506 I CB 2.209 40.157 38.000 -0.088 0.000 1.386 506 I HN 0.416 nan 8.210 nan 0.000 0.494 507 K N 1.802 122.180 120.400 -0.037 0.000 2.168 507 K HA 0.165 4.484 4.320 -0.002 0.000 0.201 507 K C 0.196 176.786 176.600 -0.017 0.000 1.049 507 K CA 0.440 56.717 56.287 -0.018 0.000 0.974 507 K CB 0.004 32.502 32.500 -0.003 0.000 0.792 507 K HN 0.579 nan 8.250 nan 0.000 0.463 508 N N 2.144 120.829 118.700 -0.024 0.000 2.405 508 N HA 0.001 4.740 4.740 -0.002 0.000 0.260 508 N C 0.440 175.929 175.510 -0.034 0.000 1.152 508 N CA 0.228 53.261 53.050 -0.029 0.000 0.948 508 N CB 1.556 40.020 38.487 -0.038 0.000 1.111 508 N HN -0.052 nan 8.380 nan 0.000 0.485 509 K N 1.957 122.343 120.400 -0.022 0.000 2.228 509 K HA -0.021 4.298 4.320 -0.002 0.000 0.202 509 K C 0.243 176.837 176.600 -0.011 0.000 1.051 509 K CA 0.404 56.683 56.287 -0.013 0.000 0.960 509 K CB 0.057 32.556 32.500 -0.001 0.000 0.743 509 K HN 0.620 nan 8.250 nan 0.000 0.458 510 R N 0.328 120.814 120.500 -0.023 0.000 2.587 510 R HA -0.091 4.248 4.340 -0.002 0.000 0.268 510 R C 0.530 176.814 176.300 -0.026 0.000 0.978 510 R CA 0.463 56.551 56.100 -0.020 0.000 1.097 510 R CB 0.014 30.204 30.300 -0.183 0.000 0.917 510 R HN 0.099 nan 8.270 nan 0.000 0.414 511 L N 2.186 123.458 121.223 0.081 0.000 2.700 511 L HA 0.160 4.499 4.340 -0.002 0.000 0.234 511 L C -0.144 176.793 176.870 0.112 0.000 1.156 511 L CA -0.333 54.550 54.840 0.072 0.000 0.946 511 L CB -0.240 41.865 42.059 0.077 0.000 1.216 511 L HN 0.797 nan 8.230 nan 0.000 0.493 512 H N -2.584 116.494 119.070 0.013 0.000 2.865 512 H HA 0.434 4.989 4.556 -0.002 0.000 0.372 512 H C 0.462 175.801 175.328 0.019 0.000 1.173 512 H CA -0.580 55.478 56.048 0.017 0.000 1.147 512 H CB 1.305 31.075 29.762 0.013 0.000 1.805 512 H HN -0.093 nan 8.280 nan 0.000 0.553 513 A N 2.061 124.893 122.820 0.020 0.000 2.642 513 A HA -0.303 4.016 4.320 -0.002 0.000 0.307 513 A C 0.209 177.728 177.584 -0.109 0.000 1.512 513 A CA 1.218 53.242 52.037 -0.022 0.000 0.861 513 A CB -2.245 16.777 19.000 0.037 0.000 0.991 513 A HN 0.785 nan 8.150 nan 0.000 0.449 514 N N -0.029 118.607 118.700 -0.106 0.000 2.419 514 N HA 0.331 5.070 4.740 -0.002 0.000 0.264 514 N C -1.028 174.449 175.510 -0.056 0.000 1.031 514 N CA -1.607 51.382 53.050 -0.103 0.000 0.951 514 N CB 1.322 39.750 38.487 -0.099 0.000 1.101 514 N HN 0.239 nan 8.380 nan 0.000 0.488 515 P HA -0.019 nan 4.420 nan 0.000 0.222 515 P C 0.887 178.165 177.300 -0.036 0.000 1.157 515 P CA 0.717 63.802 63.100 -0.025 0.000 0.816 515 P CB 0.688 32.394 31.700 0.010 0.000 0.813 516 E N 0.260 120.441 120.200 -0.032 0.000 2.051 516 E HA -0.172 4.177 4.350 -0.002 0.000 0.192 516 E C 2.058 178.551 176.600 -0.177 0.000 0.991 516 E CA 0.773 57.118 56.400 -0.093 0.000 0.799 516 E CB -0.558 29.099 29.700 -0.072 0.000 0.748 516 E HN -0.010 nan 8.360 nan 0.000 0.449 517 L N 1.425 122.571 121.223 -0.129 0.000 2.127 517 L HA -0.158 4.181 4.340 -0.002 0.000 0.211 517 L C 1.778 178.500 176.870 -0.246 0.000 1.089 517 L CA 1.813 56.583 54.840 -0.117 0.000 0.757 517 L CB -0.310 41.732 42.059 -0.027 0.000 0.899 517 L HN 0.159 nan 8.230 nan 0.000 0.434 518 E N -0.448 119.561 120.200 -0.319 0.000 2.031 518 E HA -0.192 4.157 4.350 -0.002 0.000 0.193 518 E C 1.821 177.990 176.600 -0.718 0.000 0.994 518 E CA 1.322 57.311 56.400 -0.685 0.000 0.800 518 E CB -0.137 29.369 29.700 -0.323 0.000 0.752 518 E HN 0.505 nan 8.360 nan 0.000 0.447 519 E N -0.017 119.958 120.200 -0.375 0.000 2.515 519 E HA -0.103 4.246 4.350 -0.002 0.000 0.201 519 E C 1.453 177.872 176.600 -0.302 0.000 1.071 519 E CA 0.529 56.758 56.400 -0.284 0.000 0.880 519 E CB 0.154 29.734 29.700 -0.200 0.000 0.828 519 E HN 0.242 nan 8.360 nan 0.000 0.540 520 A N 0.491 123.115 122.820 -0.327 0.000 1.924 520 A HA -0.081 4.238 4.320 -0.002 0.000 0.211 520 A C 1.830 179.360 177.584 -0.089 0.000 1.198 520 A CA 0.543 52.462 52.037 -0.197 0.000 0.657 520 A CB -0.430 18.475 19.000 -0.159 0.000 0.852 520 A HN 0.340 nan 8.150 nan 0.000 0.454 521 Y N -1.517 118.718 120.300 -0.109 0.000 2.500 521 Y HA 0.356 4.905 4.550 -0.002 0.000 0.270 521 Y C 1.879 177.770 175.900 -0.014 0.000 1.134 521 Y CA 0.002 58.052 58.100 -0.083 0.000 1.293 521 Y CB -0.185 38.131 38.460 -0.241 0.000 1.063 521 Y HN 0.063 nan 8.280 nan 0.000 0.534 522 R N 0.355 120.753 120.500 -0.170 0.000 2.066 522 R HA 0.010 4.349 4.340 -0.002 0.000 0.224 522 R C 2.142 178.423 176.300 -0.031 0.000 1.122 522 R CA 1.160 57.209 56.100 -0.084 0.000 0.974 522 R CB -0.547 29.627 30.300 -0.210 0.000 0.871 522 R HN 0.309 nan 8.270 nan 0.000 0.435 523 V N 2.044 121.928 119.914 -0.050 0.000 2.231 523 V HA -0.208 3.911 4.120 -0.002 0.000 0.248 523 V C -0.884 175.215 176.094 0.008 0.000 1.054 523 V CA 2.117 64.405 62.300 -0.020 0.000 1.015 523 V CB -1.194 30.614 31.823 -0.024 0.000 0.638 523 V HN 0.202 nan 8.190 nan 0.000 0.444 524 P HA -0.224 nan 4.420 nan 0.000 0.218 524 P C 1.889 179.145 177.300 -0.073 0.000 1.152 524 P CA 1.925 65.083 63.100 0.096 0.000 0.857 524 P CB -0.145 31.674 31.700 0.199 0.000 0.787 525 M N -2.527 117.036 119.600 -0.061 0.000 2.086 525 M HA -0.143 4.336 4.480 -0.002 0.000 0.261 525 M C 2.269 178.468 176.300 -0.168 0.000 1.067 525 M CA 1.971 57.185 55.300 -0.144 0.000 1.116 525 M CB -0.906 31.658 32.600 -0.060 0.000 1.348 525 M HN -0.074 nan 8.290 nan 0.000 0.407 526 M N 0.439 119.980 119.600 -0.099 0.000 2.082 526 M HA -0.231 4.248 4.480 -0.002 0.000 0.258 526 M C 2.223 178.454 176.300 -0.115 0.000 1.069 526 M CA 1.709 56.956 55.300 -0.090 0.000 1.102 526 M CB -0.735 31.838 32.600 -0.044 0.000 1.336 526 M HN 0.287 nan 8.290 nan 0.000 0.404 527 L N 0.015 121.174 121.223 -0.107 0.000 2.013 527 L HA -0.265 4.074 4.340 -0.002 0.000 0.212 527 L C 2.432 179.196 176.870 -0.176 0.000 1.073 527 L CA 1.609 56.390 54.840 -0.099 0.000 0.753 527 L CB -0.728 41.313 42.059 -0.030 0.000 0.890 527 L HN 0.318 nan 8.230 nan 0.000 0.432 528 K N -0.602 119.573 120.400 -0.376 0.000 2.147 528 K HA -0.124 4.195 4.320 -0.002 0.000 0.205 528 K C 1.914 178.395 176.600 -0.198 0.000 1.049 528 K CA 0.960 56.970 56.287 -0.462 0.000 0.936 528 K CB -0.125 31.765 32.500 -1.017 0.000 0.722 528 K HN 0.133 nan 8.250 nan 0.000 0.446 529 V N 0.721 120.505 119.914 -0.216 0.000 2.719 529 V HA -0.107 4.012 4.120 -0.002 0.000 0.252 529 V C 2.097 178.085 176.094 -0.177 0.000 1.065 529 V CA 1.610 63.781 62.300 -0.216 0.000 1.086 529 V CB -0.090 31.572 31.823 -0.268 0.000 0.700 529 V HN 0.318 nan 8.190 nan 0.000 0.467 530 A N -0.115 122.635 122.820 -0.117 0.000 1.897 530 A HA -0.041 4.278 4.320 -0.002 0.000 0.215 530 A C 2.139 179.705 177.584 -0.030 0.000 1.181 530 A CA 1.209 53.202 52.037 -0.075 0.000 0.620 530 A CB -0.386 18.576 19.000 -0.063 0.000 0.821 530 A HN 0.466 nan 8.150 nan 0.000 0.443 531 L N -0.653 120.577 121.223 0.012 0.000 2.131 531 L HA -0.242 4.097 4.340 -0.002 0.000 0.210 531 L C 2.577 179.473 176.870 0.043 0.000 1.092 531 L CA 1.036 55.912 54.840 0.060 0.000 0.759 531 L CB -0.631 41.518 42.059 0.151 0.000 0.903 531 L HN 0.474 nan 8.230 nan 0.000 0.435 532 C N -1.179 118.141 119.300 0.034 0.000 2.422 532 C HA -0.095 4.364 4.460 -0.002 0.000 0.279 532 C C 2.716 177.692 174.990 -0.023 0.000 1.305 532 C CA 0.424 59.443 59.018 0.001 0.000 1.757 532 C CB -0.504 27.217 27.740 -0.033 0.000 1.962 532 C HN 0.360 nan 8.230 nan 0.000 0.499 533 V N 0.995 120.892 119.914 -0.028 0.000 2.331 533 V HA -0.033 4.086 4.120 -0.002 0.000 0.242 533 V C 2.694 178.811 176.094 0.039 0.000 1.034 533 V CA 1.877 64.185 62.300 0.014 0.000 1.027 533 V CB -1.413 30.449 31.823 0.065 0.000 0.667 533 V HN 0.507 nan 8.190 nan 0.000 0.457 534 A N 1.180 124.020 122.820 0.035 0.000 1.851 534 A HA -0.298 4.021 4.320 -0.002 0.000 0.216 534 A C 2.236 179.850 177.584 0.051 0.000 1.195 534 A CA 2.700 54.766 52.037 0.048 0.000 0.622 534 A CB -0.581 18.438 19.000 0.033 0.000 0.831 534 A HN 0.539 nan 8.150 nan 0.000 0.444 535 K N -0.061 120.362 120.400 0.038 0.000 2.097 535 K HA 0.016 4.335 4.320 -0.002 0.000 0.205 535 K C 1.868 178.496 176.600 0.048 0.000 1.050 535 K CA 1.904 58.215 56.287 0.039 0.000 0.938 535 K CB -1.047 31.465 32.500 0.020 0.000 0.718 535 K HN 0.268 nan 8.250 nan 0.000 0.442 536 G N 0.025 108.844 108.800 0.032 0.000 2.442 536 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.219 536 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.219 536 G C 1.631 176.552 174.900 0.036 0.000 1.141 536 G CA 0.979 46.099 45.100 0.035 0.000 0.763 536 G HN 0.483 nan 8.290 nan 0.000 0.554 537 A N 0.248 123.073 122.820 0.008 0.000 1.898 537 A HA 0.226 4.545 4.320 -0.002 0.000 0.214 537 A C 2.300 179.938 177.584 0.090 0.000 1.183 537 A CA 1.436 53.454 52.037 -0.031 0.000 0.622 537 A CB -0.386 18.626 19.000 0.020 0.000 0.824 537 A HN 0.448 nan 8.150 nan 0.000 0.444 538 L N 0.469 121.738 121.223 0.078 0.000 2.012 538 L HA -0.204 4.135 4.340 -0.002 0.000 0.210 538 L C 1.616 178.490 176.870 0.008 0.000 1.073 538 L CA 2.780 57.654 54.840 0.057 0.000 0.748 538 L CB -0.816 41.279 42.059 0.059 0.000 0.891 538 L HN 0.346 nan 8.230 nan 0.000 0.431 539 D N -0.189 120.238 120.400 0.045 0.000 2.084 539 D HA -0.175 4.464 4.640 -0.002 0.000 0.194 539 D C 1.248 177.461 176.300 -0.146 0.000 0.990 539 D CA 1.154 55.194 54.000 0.066 0.000 0.826 539 D CB -0.266 40.694 40.800 0.267 0.000 0.971 539 D HN 0.226 nan 8.370 nan 0.000 0.453 540 R N 1.401 121.769 120.500 -0.221 0.000 2.808 540 R HA 0.004 4.343 4.340 -0.002 0.000 0.248 540 R C -0.336 175.494 176.300 -0.782 0.000 1.539 540 R CA 0.110 55.755 56.100 -0.758 0.000 1.071 540 R CB -0.630 29.524 30.300 -0.244 0.000 1.172 540 R HN 0.057 nan 8.270 nan 0.000 0.579 541 T N 1.456 115.338 114.554 -1.119 0.000 4.219 541 T HA 0.196 4.545 4.350 -0.002 0.000 0.263 541 T C -0.472 173.749 174.700 -0.798 0.000 1.217 541 T CA -0.493 61.006 62.100 -1.002 0.000 1.145 541 T CB -0.248 67.976 68.868 -1.073 0.000 1.298 541 T HN 0.721 nan 8.240 nan 0.000 0.999 542 E N -0.347 119.525 120.200 -0.546 0.000 2.421 542 E HA 0.471 4.820 4.350 -0.002 0.000 0.278 542 E C -1.562 174.883 176.600 -0.258 0.000 1.141 542 E CA -1.108 55.159 56.400 -0.221 0.000 0.880 542 E CB 0.098 29.686 29.700 -0.187 0.000 1.381 542 E HN 0.045 nan 8.360 nan 0.000 0.436 543 S N 0.252 115.885 115.700 -0.111 0.000 2.532 543 S HA 0.563 5.032 4.470 -0.002 0.000 0.318 543 S C -0.882 173.694 174.600 -0.040 0.000 1.083 543 S CA -0.741 57.397 58.200 -0.103 0.000 1.131 543 S CB 0.314 63.509 63.200 -0.010 0.000 0.973 543 S HN 0.484 nan 8.310 nan 0.000 0.468 544 R N 2.183 122.638 120.500 -0.074 0.000 2.561 544 R HA 0.605 4.944 4.340 -0.002 0.000 0.297 544 R C 0.929 177.253 176.300 0.041 0.000 0.969 544 R CA 0.206 56.256 56.100 -0.083 0.000 0.879 544 R CB 0.794 30.894 30.300 -0.334 0.000 1.178 544 R HN 0.752 nan 8.270 nan 0.000 0.445 545 G N 2.611 111.480 108.800 0.117 0.000 2.672 545 G HA2 -0.470 3.489 3.960 -0.002 0.000 0.324 545 G HA3 -0.470 3.489 3.960 -0.002 0.000 0.324 545 G C 0.744 175.771 174.900 0.212 0.000 1.286 545 G CA 0.633 45.858 45.100 0.207 0.000 1.004 545 G HN 0.903 nan 8.290 nan 0.000 0.548 546 A N -0.348 122.640 122.820 0.279 0.000 2.239 546 A HA 0.200 4.519 4.320 -0.002 0.000 0.209 546 A C 1.180 178.922 177.584 0.263 0.000 1.171 546 A CA 1.595 53.767 52.037 0.224 0.000 0.768 546 A CB -0.425 18.726 19.000 0.250 0.000 0.790 546 A HN 0.853 nan 8.150 nan 0.000 0.478 547 H N 1.330 120.517 119.070 0.195 0.000 2.787 547 H HA 0.206 4.761 4.556 -0.002 0.000 0.275 547 H C -0.960 174.407 175.328 0.064 0.000 1.183 547 H CA -0.703 55.431 56.048 0.144 0.000 1.290 547 H CB -0.035 29.836 29.762 0.182 0.000 1.438 547 H HN 0.228 nan 8.280 nan 0.000 0.487 548 N N 4.728 123.437 118.700 0.014 0.000 2.457 548 N HA 0.148 4.887 4.740 -0.002 0.000 0.250 548 N C -0.497 175.009 175.510 -0.007 0.000 0.982 548 N CA -0.446 52.611 53.050 0.011 0.000 0.941 548 N CB 1.184 39.712 38.487 0.068 0.000 1.120 548 N HN 0.526 nan 8.380 nan 0.000 0.505 549 R N 2.119 122.559 120.500 -0.100 0.000 2.247 549 R HA 0.141 4.480 4.340 -0.002 0.000 0.329 549 R C 0.804 177.121 176.300 0.028 0.000 1.014 549 R CA -0.283 55.773 56.100 -0.073 0.000 0.907 549 R CB 0.631 30.829 30.300 -0.170 0.000 1.146 549 R HN 0.607 nan 8.270 nan 0.000 0.499 550 E N 0.973 121.190 120.200 0.028 0.000 2.284 550 E HA -0.213 4.136 4.350 -0.002 0.000 0.200 550 E C 0.481 177.057 176.600 -0.039 0.000 1.008 550 E CA 1.524 57.894 56.400 -0.050 0.000 0.829 550 E CB 0.356 29.979 29.700 -0.129 0.000 0.744 550 E HN 0.561 nan 8.360 nan 0.000 0.491 551 D N -1.305 119.112 120.400 0.028 0.000 2.379 551 D HA -0.079 4.560 4.640 -0.002 0.000 0.208 551 D C 0.153 176.368 176.300 -0.142 0.000 1.065 551 D CA 0.189 54.181 54.000 -0.014 0.000 0.848 551 D CB 0.092 40.932 40.800 0.066 0.000 0.949 551 D HN 0.209 nan 8.370 nan 0.000 0.509 552 Y N 0.535 120.796 120.300 -0.066 0.000 2.614 552 Y HA 0.253 4.802 4.550 -0.002 0.000 0.296 552 Y C -1.805 174.059 175.900 -0.059 0.000 0.942 552 Y CA -2.004 56.060 58.100 -0.059 0.000 1.111 552 Y CB 1.144 39.551 38.460 -0.089 0.000 1.182 552 Y HN -0.115 nan 8.280 nan 0.000 0.624 553 P HA -0.202 nan 4.420 nan 0.000 0.229 553 P C -0.351 176.985 177.300 0.060 0.000 1.147 553 P CA 1.230 64.355 63.100 0.040 0.000 0.766 553 P CB 0.219 31.929 31.700 0.016 0.000 0.775 554 K N 0.622 121.064 120.400 0.070 0.000 2.235 554 K HA 0.274 4.593 4.320 -0.002 0.000 0.266 554 K C 0.464 177.133 176.600 0.115 0.000 0.980 554 K CA -0.867 55.475 56.287 0.093 0.000 0.849 554 K CB 1.541 34.085 32.500 0.073 0.000 1.098 554 K HN -0.171 nan 8.250 nan 0.000 0.445 555 R N 3.053 123.636 120.500 0.140 0.000 3.097 555 R HA -0.087 4.252 4.340 -0.002 0.000 0.212 555 R C -0.384 176.018 176.300 0.171 0.000 1.651 555 R CA 0.008 56.188 56.100 0.134 0.000 1.134 555 R CB -0.529 29.862 30.300 0.152 0.000 1.241 555 R HN 0.534 nan 8.270 nan 0.000 0.640 556 D N 1.979 122.488 120.400 0.182 0.000 2.479 556 D HA -0.098 4.541 4.640 -0.002 0.000 0.257 556 D C -0.041 176.381 176.300 0.203 0.000 1.230 556 D CA 0.483 54.620 54.000 0.228 0.000 0.912 556 D CB 0.737 41.767 40.800 0.384 0.000 1.130 556 D HN 0.437 nan 8.370 nan 0.000 0.515 557 D N 2.989 123.478 120.400 0.149 0.000 2.301 557 D HA 0.065 4.704 4.640 -0.002 0.000 0.206 557 D C 1.909 178.244 176.300 0.059 0.000 0.979 557 D CA 0.186 54.245 54.000 0.099 0.000 0.874 557 D CB 0.234 41.081 40.800 0.078 0.000 0.968 557 D HN 0.505 nan 8.370 nan 0.000 0.510 558 I N 0.524 121.122 120.570 0.048 0.000 2.676 558 I HA -0.106 4.063 4.170 -0.002 0.000 0.259 558 I C 1.595 177.674 176.117 -0.063 0.000 1.194 558 I CA 0.764 62.063 61.300 -0.001 0.000 1.473 558 I CB 0.055 38.057 38.000 0.003 0.000 1.096 558 I HN 0.013 nan 8.210 nan 0.000 0.443 559 N N -0.836 117.808 118.700 -0.093 0.000 2.557 559 N HA 0.023 4.762 4.740 -0.002 0.000 0.217 559 N C 0.065 175.249 175.510 -0.543 0.000 1.062 559 N CA 0.398 53.233 53.050 -0.358 0.000 0.863 559 N CB 0.298 38.525 38.487 -0.433 0.000 1.390 559 N HN 0.216 nan 8.380 nan 0.000 0.445 560 W N 1.915 123.211 121.300 -0.007 0.000 1.844 560 W HA 0.454 5.113 4.660 -0.002 0.000 0.310 560 W C -0.096 176.436 176.519 0.022 0.000 0.760 560 W CA -0.386 56.958 57.345 -0.000 0.000 2.103 560 W CB 0.015 29.464 29.460 -0.019 0.000 2.217 560 W HN -0.079 nan 8.180 nan 0.000 0.408 561 L N 3.416 124.735 121.223 0.161 0.000 2.935 561 L HA 0.338 4.677 4.340 -0.002 0.000 0.243 561 L C 0.096 177.071 176.870 0.175 0.000 1.313 561 L CA -0.040 54.894 54.840 0.157 0.000 0.969 561 L CB -0.856 41.261 42.059 0.098 0.000 1.320 561 L HN 0.285 nan 8.230 nan 0.000 0.511 562 N N -0.766 118.088 118.700 0.257 0.000 3.167 562 N HA 0.571 5.310 4.740 -0.002 0.000 0.323 562 N C -0.999 174.743 175.510 0.387 0.000 1.478 562 N CA -1.217 52.005 53.050 0.287 0.000 0.753 562 N CB 1.299 39.959 38.487 0.288 0.000 1.721 562 N HN 0.072 nan 8.380 nan 0.000 0.618 563 R N 0.199 120.910 120.500 0.351 0.000 2.502 563 R HA 0.240 4.579 4.340 -0.002 0.000 0.300 563 R C -1.194 175.230 176.300 0.207 0.000 0.984 563 R CA -0.420 55.867 56.100 0.311 0.000 0.882 563 R CB 1.504 31.925 30.300 0.201 0.000 1.180 563 R HN 0.628 nan 8.270 nan 0.000 0.444 564 T N 6.329 120.997 114.554 0.191 0.000 3.058 564 T HA 0.085 4.434 4.350 -0.002 0.000 0.249 564 T C 0.513 175.114 174.700 -0.165 0.000 0.949 564 T CA 0.211 62.241 62.100 -0.116 0.000 1.204 564 T CB -0.439 68.445 68.868 0.025 0.000 0.963 564 T HN 0.354 nan 8.240 nan 0.000 0.634 565 L N 3.188 124.287 121.223 -0.207 0.000 2.401 565 L HA 0.353 4.692 4.340 -0.002 0.000 0.283 565 L C 0.946 177.733 176.870 -0.139 0.000 1.151 565 L CA -0.681 54.087 54.840 -0.119 0.000 0.942 565 L CB -0.283 41.736 42.059 -0.066 0.000 1.283 565 L HN 0.517 nan 8.230 nan 0.000 0.442 566 A N 3.201 125.960 122.820 -0.101 0.000 2.366 566 A HA 0.616 4.935 4.320 -0.002 0.000 0.272 566 A C 0.328 177.900 177.584 -0.019 0.000 1.135 566 A CA -0.281 51.714 52.037 -0.071 0.000 0.804 566 A CB 0.549 19.518 19.000 -0.051 0.000 1.064 566 A HN 0.679 nan 8.150 nan 0.000 0.499 567 S N 1.388 117.085 115.700 -0.004 0.000 2.704 567 S HA 0.766 5.235 4.470 -0.002 0.000 0.296 567 S C -0.925 173.748 174.600 0.121 0.000 1.138 567 S CA -0.575 57.655 58.200 0.050 0.000 0.875 567 S CB 1.477 64.687 63.200 0.016 0.000 1.151 567 S HN 0.993 nan 8.310 nan 0.000 0.500 568 W N 2.885 124.156 121.300 -0.048 0.000 1.851 568 W HA 0.333 4.993 4.660 -0.001 0.000 0.303 568 W C -2.663 173.840 176.519 -0.028 0.000 0.969 568 W CA -1.967 55.354 57.345 -0.039 0.000 1.537 568 W CB 1.201 30.629 29.460 -0.053 0.000 1.682 568 W HN 0.641 nan 8.180 nan 0.000 0.367 569 P HA -0.182 nan 4.420 nan 0.000 0.215 569 P C 0.447 177.819 177.300 0.121 0.000 1.157 569 P CA 1.525 64.678 63.100 0.089 0.000 0.874 569 P CB 0.367 32.078 31.700 0.019 0.000 0.790 570 N N -0.539 118.239 118.700 0.131 0.000 2.456 570 N HA 0.113 4.852 4.740 -0.002 0.000 0.296 570 N C -1.688 173.996 175.510 0.289 0.000 1.102 570 N CA -2.134 51.002 53.050 0.144 0.000 0.924 570 N CB 2.344 40.872 38.487 0.069 0.000 1.186 570 N HN -0.158 nan 8.380 nan 0.000 0.492 571 P HA -0.052 nan 4.420 nan 0.000 0.217 571 P C 0.510 177.967 177.300 0.261 0.000 1.151 571 P CA 1.256 64.474 63.100 0.196 0.000 0.828 571 P CB 0.716 32.462 31.700 0.076 0.000 0.788 572 E N 0.569 120.887 120.200 0.196 0.000 2.008 572 E HA -0.109 4.240 4.350 -0.002 0.000 0.191 572 E C 1.017 177.770 176.600 0.255 0.000 0.986 572 E CA 0.325 56.827 56.400 0.170 0.000 0.807 572 E CB -0.882 28.867 29.700 0.080 0.000 0.766 572 E HN 0.410 nan 8.360 nan 0.000 0.450 573 Q N 0.693 120.595 119.800 0.170 0.000 2.804 573 Q HA -0.158 4.181 4.340 -0.002 0.000 0.397 573 Q C 0.119 176.235 176.000 0.194 0.000 1.225 573 Q CA 1.316 57.148 55.803 0.048 0.000 1.129 573 Q CB 0.159 28.779 28.738 -0.197 0.000 1.182 573 Q HN 0.246 nan 8.270 nan 0.000 0.478 574 T N 0.833 115.443 114.554 0.092 0.000 3.040 574 T HA 0.346 4.695 4.350 -0.002 0.000 0.250 574 T C 0.505 175.198 174.700 -0.012 0.000 1.058 574 T CA -0.218 62.053 62.100 0.285 0.000 0.988 574 T CB 0.295 69.299 68.868 0.227 0.000 0.993 574 T HN 0.454 nan 8.240 nan 0.000 0.519 575 L N 2.541 123.515 121.223 -0.415 0.000 2.410 575 L HA 0.505 4.844 4.340 -0.002 0.000 0.270 575 L C -2.531 173.850 176.870 -0.815 0.000 0.983 575 L CA -2.747 51.806 54.840 -0.479 0.000 0.822 575 L CB 2.597 44.532 42.059 -0.205 0.000 1.285 575 L HN -0.114 nan 8.230 nan 0.000 0.409 576 P HA -0.009 nan 4.420 nan 0.000 0.267 576 P C -0.553 176.561 177.300 -0.309 0.000 1.201 576 P CA -0.044 62.767 63.100 -0.482 0.000 0.775 576 P CB 0.550 32.187 31.700 -0.106 0.000 0.854 577 T N 3.362 117.778 114.554 -0.231 0.000 3.016 577 T HA 0.334 4.683 4.350 -0.002 0.000 0.335 577 T C 0.368 175.011 174.700 -0.095 0.000 1.176 577 T CA -0.396 61.617 62.100 -0.144 0.000 0.987 577 T CB -0.477 68.316 68.868 -0.125 0.000 1.073 577 T HN 0.202 nan 8.240 nan 0.000 0.547 578 L N 3.848 125.022 121.223 -0.082 0.000 2.361 578 L HA 0.374 4.713 4.340 -0.002 0.000 0.278 578 L C 0.700 177.491 176.870 -0.131 0.000 1.113 578 L CA -0.086 54.670 54.840 -0.140 0.000 0.849 578 L CB 0.324 42.320 42.059 -0.106 0.000 1.155 578 L HN 0.520 nan 8.230 nan 0.000 0.452 579 E N 2.640 122.703 120.200 -0.229 0.000 2.277 579 E HA 0.508 4.857 4.350 -0.002 0.000 0.266 579 E C -1.605 174.821 176.600 -0.289 0.000 0.901 579 E CA -0.846 55.502 56.400 -0.087 0.000 0.782 579 E CB 2.310 31.996 29.700 -0.023 0.000 1.228 579 E HN 0.270 nan 8.360 nan 0.000 0.424 580 Y N 0.456 120.793 120.300 0.062 0.000 2.446 580 Y HA 0.293 4.842 4.550 -0.001 0.000 0.338 580 Y C 0.003 175.939 175.900 0.059 0.000 1.055 580 Y CA -0.852 57.298 58.100 0.084 0.000 1.101 580 Y CB 1.718 40.230 38.460 0.087 0.000 1.221 580 Y HN 0.453 nan 8.280 nan 0.000 0.460 581 E N 1.800 122.115 120.200 0.192 0.000 2.165 581 E HA 0.720 5.069 4.350 -0.002 0.000 0.266 581 E C -1.261 175.425 176.600 0.143 0.000 0.889 581 E CA -0.870 55.609 56.400 0.132 0.000 0.756 581 E CB 1.113 30.871 29.700 0.098 0.000 1.131 581 E HN 0.793 nan 8.360 nan 0.000 0.411 582 A N 4.130 127.012 122.820 0.102 0.000 2.322 582 A HA 0.452 4.771 4.320 -0.002 0.000 0.269 582 A C -0.803 176.834 177.584 0.087 0.000 1.094 582 A CA -0.469 51.620 52.037 0.086 0.000 0.807 582 A CB 0.410 19.438 19.000 0.045 0.000 1.047 582 A HN 0.573 nan 8.150 nan 0.000 0.487 583 L N 1.410 122.689 121.223 0.092 0.000 2.309 583 L HA 0.351 4.690 4.340 -0.002 0.000 0.282 583 L C -0.039 176.873 176.870 0.070 0.000 1.036 583 L CA -0.120 54.776 54.840 0.094 0.000 0.806 583 L CB 1.505 43.640 42.059 0.126 0.000 1.220 583 L HN 0.653 nan 8.230 nan 0.000 0.429 584 D N 1.685 122.124 120.400 0.065 0.000 2.380 584 D HA 0.158 4.797 4.640 -0.002 0.000 0.230 584 D C 0.913 177.246 176.300 0.055 0.000 1.154 584 D CA -0.166 53.864 54.000 0.050 0.000 0.859 584 D CB 1.456 42.281 40.800 0.040 0.000 1.045 584 D HN 0.270 nan 8.370 nan 0.000 0.495 585 V N 3.873 123.812 119.914 0.042 0.000 2.594 585 V HA -0.224 3.895 4.120 -0.002 0.000 0.253 585 V C 1.103 177.219 176.094 0.038 0.000 1.069 585 V CA 1.336 63.657 62.300 0.035 0.000 1.082 585 V CB -0.652 31.176 31.823 0.007 0.000 0.680 585 V HN 0.518 nan 8.190 nan 0.000 0.469 586 N N 0.135 118.854 118.700 0.033 0.000 2.389 586 N HA 0.103 4.842 4.740 -0.002 0.000 0.237 586 N C 0.838 176.371 175.510 0.039 0.000 1.148 586 N CA 0.123 53.192 53.050 0.031 0.000 0.854 586 N CB 0.162 38.661 38.487 0.020 0.000 1.115 586 N HN 0.549 nan 8.380 nan 0.000 0.492 587 E N -0.556 119.677 120.200 0.055 0.000 2.679 587 E HA 0.160 4.509 4.350 -0.002 0.000 0.221 587 E C -0.276 176.383 176.600 0.098 0.000 0.928 587 E CA -0.003 56.434 56.400 0.062 0.000 1.296 587 E CB 0.600 30.331 29.700 0.052 0.000 1.235 587 E HN 0.332 nan 8.360 nan 0.000 0.622 588 M N 1.618 121.287 119.600 0.115 0.000 2.200 588 M HA 0.113 4.592 4.480 -0.002 0.000 0.355 588 M C 1.028 177.441 176.300 0.189 0.000 1.283 588 M CA 0.447 55.850 55.300 0.172 0.000 1.124 588 M CB 0.921 33.624 32.600 0.173 0.000 1.625 588 M HN 0.005 nan 8.290 nan 0.000 0.463 589 E N 3.326 123.694 120.200 0.279 0.000 2.511 589 E HA 0.096 4.445 4.350 -0.002 0.000 0.196 589 E C -0.445 176.318 176.600 0.273 0.000 1.066 589 E CA 0.519 57.098 56.400 0.298 0.000 0.871 589 E CB 0.395 30.371 29.700 0.460 0.000 0.863 589 E HN 0.634 nan 8.360 nan 0.000 0.520 590 I N 1.140 121.862 120.570 0.253 0.000 2.599 590 I HA 0.291 4.460 4.170 -0.002 0.000 0.285 590 I C -0.750 175.534 176.117 0.278 0.000 1.168 590 I CA -0.826 60.622 61.300 0.246 0.000 1.060 590 I CB 1.811 39.946 38.000 0.224 0.000 1.249 590 I HN -0.051 nan 8.210 nan 0.000 0.442 591 A N 6.980 129.843 122.820 0.071 0.000 2.354 591 A HA 0.654 4.973 4.320 -0.002 0.000 0.269 591 A C -2.410 174.810 177.584 -0.607 0.000 1.109 591 A CA -1.370 50.574 52.037 -0.155 0.000 0.800 591 A CB -0.228 18.707 19.000 -0.109 0.000 1.045 591 A HN 0.441 nan 8.150 nan 0.000 0.489 592 P HA 0.093 nan 4.420 nan 0.000 0.249 592 P C 0.561 177.159 177.300 -1.170 0.000 1.140 592 P CA 1.565 63.717 63.100 -1.581 0.000 0.803 592 P CB 0.189 31.432 31.700 -0.761 0.000 0.745 593 G N 2.473 110.327 108.800 -1.577 0.000 2.896 593 G HA2 0.315 4.274 3.960 -0.002 0.000 0.247 593 G HA3 0.315 4.274 3.960 -0.002 0.000 0.247 593 G C -1.711 172.863 174.900 -0.543 0.000 1.187 593 G CA -0.366 44.281 45.100 -0.756 0.000 0.837 593 G HN 0.275 nan 8.290 nan 0.000 0.559 594 Y N 2.057 122.287 120.300 -0.116 0.000 2.319 594 Y HA 0.388 4.937 4.550 -0.001 0.000 0.328 594 Y C 2.091 178.053 175.900 0.103 0.000 1.133 594 Y CA -0.545 57.578 58.100 0.039 0.000 1.265 594 Y CB 1.061 39.589 38.460 0.114 0.000 1.218 594 Y HN 0.491 nan 8.280 nan 0.000 0.508 595 R N 3.330 123.524 120.500 -0.509 0.000 2.319 595 R HA 0.239 4.578 4.340 -0.002 0.000 0.204 595 R C 1.057 176.778 176.300 -0.965 0.000 0.954 595 R CA 0.654 56.361 56.100 -0.654 0.000 1.066 595 R CB -0.399 29.474 30.300 -0.711 0.000 0.991 595 R HN 1.029 nan 8.270 nan 0.000 0.486 596 G N 0.313 108.485 108.800 -1.046 0.000 2.199 596 G HA2 -0.356 3.603 3.960 -0.002 0.000 0.254 596 G HA3 -0.356 3.603 3.960 -0.002 0.000 0.254 596 G C -0.064 174.646 174.900 -0.317 0.000 0.982 596 G CA 0.587 45.400 45.100 -0.478 0.000 0.632 596 G HN 0.633 nan 8.290 nan 0.000 0.529 597 Y N -3.993 115.964 120.300 -0.571 0.000 2.963 597 Y HA 0.595 5.144 4.550 -0.002 0.000 0.322 597 Y C 0.955 176.785 175.900 -0.118 0.000 1.553 597 Y CA -0.224 57.777 58.100 -0.165 0.000 1.098 597 Y CB 0.072 38.485 38.460 -0.078 0.000 2.098 597 Y HN 1.910 nan 8.280 nan 0.000 0.413 598 G N 0.484 109.554 108.800 0.450 0.000 2.877 598 G HA2 0.323 4.282 3.960 -0.002 0.000 0.279 598 G HA3 0.323 4.282 3.960 -0.002 0.000 0.279 598 G C -0.155 174.902 174.900 0.262 0.000 1.431 598 G CA 0.149 45.437 45.100 0.312 0.000 0.883 598 G HN 1.898 nan 8.290 nan 0.000 0.547 599 A N 0.346 123.291 122.820 0.208 0.000 2.524 599 A HA 0.494 4.813 4.320 -0.002 0.000 0.250 599 A C 0.948 178.689 177.584 0.261 0.000 1.078 599 A CA 0.930 53.068 52.037 0.167 0.000 0.761 599 A CB 0.085 19.166 19.000 0.134 0.000 1.012 599 A HN 0.720 nan 8.150 nan 0.000 0.500 600 K N 1.587 122.088 120.400 0.168 0.000 2.295 600 K HA 0.330 4.649 4.320 -0.002 0.000 0.270 600 K C 1.027 177.639 176.600 0.020 0.000 1.011 600 K CA 0.774 57.074 56.287 0.021 0.000 0.953 600 K CB 0.499 32.861 32.500 -0.230 0.000 0.956 600 K HN 1.350 nan 8.250 nan 0.000 0.477 601 G N 2.418 111.231 108.800 0.020 0.000 2.372 601 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.290 601 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.290 601 G C -0.023 174.871 174.900 -0.009 0.000 0.965 601 G CA 0.406 45.486 45.100 -0.033 0.000 1.263 601 G HN 0.735 nan 8.290 nan 0.000 0.498 602 N N -0.444 118.338 118.700 0.137 0.000 2.433 602 N HA 0.335 5.074 4.740 -0.002 0.000 0.270 602 N C -0.477 175.149 175.510 0.193 0.000 1.354 602 N CA -0.521 52.601 53.050 0.121 0.000 0.889 602 N CB 0.435 39.011 38.487 0.148 0.000 1.285 602 N HN 0.692 nan 8.380 nan 0.000 0.503 603 Y N -0.940 119.388 120.300 0.046 0.000 2.363 603 Y HA 0.553 5.103 4.550 -0.002 0.000 0.325 603 Y C -0.389 175.523 175.900 0.020 0.000 0.984 603 Y CA -1.324 56.800 58.100 0.040 0.000 1.248 603 Y CB 0.206 38.692 38.460 0.043 0.000 1.116 603 Y HN -0.156 nan 8.280 nan 0.000 0.470 604 I N 4.301 124.925 120.570 0.090 0.000 2.907 604 I HA -0.091 4.078 4.170 -0.002 0.000 0.285 604 I C 0.688 176.850 176.117 0.074 0.000 1.189 604 I CA 0.817 62.134 61.300 0.028 0.000 1.376 604 I CB 0.165 38.203 38.000 0.063 0.000 1.420 604 I HN 0.760 nan 8.210 nan 0.000 0.544 605 E N 6.681 126.875 120.200 -0.010 0.000 2.390 605 E HA 0.047 4.396 4.350 -0.002 0.000 0.261 605 E C -0.152 176.474 176.600 0.043 0.000 1.076 605 E CA -0.446 55.995 56.400 0.068 0.000 0.905 605 E CB 0.770 30.462 29.700 -0.013 0.000 0.984 605 E HN 0.513 nan 8.360 nan 0.000 0.427 606 N N 3.616 122.346 118.700 0.049 0.000 2.443 606 N HA 0.181 4.920 4.740 -0.002 0.000 0.295 606 N C -1.925 173.585 175.510 0.000 0.000 1.076 606 N CA -1.886 51.173 53.050 0.015 0.000 0.919 606 N CB 1.546 40.037 38.487 0.007 0.000 1.176 606 N HN 0.296 nan 8.380 nan 0.000 0.487 607 P HA -0.112 nan 4.420 nan 0.000 0.215 607 P C 1.478 178.770 177.300 -0.012 0.000 1.157 607 P CA 1.059 64.153 63.100 -0.010 0.000 0.863 607 P CB 0.424 32.117 31.700 -0.011 0.000 0.787 608 L N -0.064 121.151 121.223 -0.013 0.000 2.265 608 L HA -0.106 4.233 4.340 -0.002 0.000 0.215 608 L C 2.692 179.549 176.870 -0.021 0.000 1.117 608 L CA 1.463 56.295 54.840 -0.013 0.000 0.782 608 L CB -1.535 40.519 42.059 -0.010 0.000 0.914 608 L HN -0.068 nan 8.230 nan 0.000 0.441 609 S N -0.470 115.211 115.700 -0.033 0.000 2.359 609 S HA -0.206 4.263 4.470 -0.002 0.000 0.222 609 S C 2.062 176.631 174.600 -0.051 0.000 1.038 609 S CA 1.764 59.926 58.200 -0.063 0.000 1.051 609 S CB -0.578 62.577 63.200 -0.075 0.000 0.944 609 S HN 0.262 nan 8.310 nan 0.000 0.433 610 V N 2.150 122.046 119.914 -0.030 0.000 2.237 610 V HA -0.229 3.890 4.120 -0.002 0.000 0.245 610 V C 2.298 178.384 176.094 -0.013 0.000 1.046 610 V CA 1.783 64.072 62.300 -0.019 0.000 1.007 610 V CB -0.821 30.995 31.823 -0.011 0.000 0.638 610 V HN 0.390 nan 8.190 nan 0.000 0.445 611 K N -0.016 120.378 120.400 -0.011 0.000 2.077 611 K HA -0.319 4.000 4.320 -0.002 0.000 0.213 611 K C 2.393 178.991 176.600 -0.003 0.000 1.051 611 K CA 2.291 58.575 56.287 -0.006 0.000 0.929 611 K CB -0.340 32.157 32.500 -0.005 0.000 0.715 611 K HN 0.253 nan 8.250 nan 0.000 0.451 612 R N 1.542 122.039 120.500 -0.005 0.000 2.081 612 R HA -0.191 4.149 4.340 -0.002 0.000 0.235 612 R C 2.233 178.536 176.300 0.005 0.000 1.131 612 R CA 1.854 57.955 56.100 0.002 0.000 0.960 612 R CB -0.597 29.703 30.300 -0.001 0.000 0.856 612 R HN 0.126 nan 8.270 nan 0.000 0.436 613 Q N 0.830 120.628 119.800 -0.005 0.000 2.030 613 Q HA -0.188 4.151 4.340 -0.002 0.000 0.204 613 Q C 1.681 177.688 176.000 0.011 0.000 0.986 613 Q CA 2.507 58.311 55.803 0.002 0.000 0.843 613 Q CB -0.235 28.497 28.738 -0.010 0.000 0.904 613 Q HN 0.606 nan 8.270 nan 0.000 0.420 614 E N 0.341 120.545 120.200 0.006 0.000 2.048 614 E HA -0.262 4.087 4.350 -0.002 0.000 0.202 614 E C 1.694 178.301 176.600 0.012 0.000 1.021 614 E CA 1.569 57.974 56.400 0.008 0.000 0.825 614 E CB -0.427 29.276 29.700 0.005 0.000 0.756 614 E HN 0.755 nan 8.360 nan 0.000 0.454 615 E N 0.811 121.018 120.200 0.011 0.000 2.515 615 E HA -0.125 4.224 4.350 -0.002 0.000 0.201 615 E C 1.770 178.382 176.600 0.019 0.000 1.071 615 E CA 0.474 56.882 56.400 0.013 0.000 0.880 615 E CB -0.165 29.542 29.700 0.011 0.000 0.828 615 E HN 0.363 nan 8.360 nan 0.000 0.540 616 I N 1.387 121.971 120.570 0.024 0.000 2.429 616 I HA -0.140 4.029 4.170 -0.002 0.000 0.247 616 I C 1.487 177.623 176.117 0.031 0.000 1.099 616 I CA 0.670 61.990 61.300 0.034 0.000 1.422 616 I CB -0.045 37.982 38.000 0.045 0.000 1.112 616 I HN -0.002 nan 8.210 nan 0.000 0.430 617 D N 1.108 121.524 120.400 0.028 0.000 2.219 617 D HA -0.168 4.471 4.640 -0.002 0.000 0.205 617 D C 1.906 178.218 176.300 0.019 0.000 0.970 617 D CA 0.916 54.931 54.000 0.025 0.000 0.851 617 D CB -0.093 40.720 40.800 0.023 0.000 0.943 617 D HN 0.275 nan 8.370 nan 0.000 0.488 618 K N 0.842 121.252 120.400 0.017 0.000 1.963 618 K HA -0.097 4.222 4.320 -0.002 0.000 0.216 618 K C 2.244 178.852 176.600 0.013 0.000 1.045 618 K CA 0.816 57.111 56.287 0.013 0.000 0.954 618 K CB -0.230 32.277 32.500 0.011 0.000 0.732 618 K HN -0.009 nan 8.250 nan 0.000 0.442 619 I N 1.474 122.053 120.570 0.014 0.000 2.145 619 I HA -0.385 3.784 4.170 -0.002 0.000 0.244 619 I C 2.800 178.925 176.117 0.014 0.000 1.075 619 I CA 1.260 62.568 61.300 0.014 0.000 1.332 619 I CB -0.517 37.492 38.000 0.016 0.000 1.033 619 I HN 0.413 nan 8.210 nan 0.000 0.410 620 Q N 0.749 120.560 119.800 0.019 0.000 1.900 620 Q HA -0.238 4.101 4.340 -0.002 0.000 0.219 620 Q C 2.458 178.467 176.000 0.015 0.000 1.012 620 Q CA 2.487 58.303 55.803 0.021 0.000 0.876 620 Q CB -0.644 28.110 28.738 0.027 0.000 0.952 620 Q HN 0.456 nan 8.270 nan 0.000 0.419 621 S N 1.065 116.774 115.700 0.015 0.000 2.392 621 S HA -0.198 4.271 4.470 -0.002 0.000 0.232 621 S C 1.811 176.417 174.600 0.009 0.000 1.041 621 S CA 1.554 59.761 58.200 0.012 0.000 1.026 621 S CB -0.242 62.965 63.200 0.012 0.000 0.845 621 S HN 0.353 nan 8.310 nan 0.000 0.465 622 E N 0.750 120.955 120.200 0.009 0.000 2.051 622 E HA -0.056 4.293 4.350 -0.002 0.000 0.192 622 E C 1.734 178.338 176.600 0.005 0.000 0.991 622 E CA 0.925 57.329 56.400 0.007 0.000 0.799 622 E CB -0.240 29.463 29.700 0.006 0.000 0.748 622 E HN 0.450 nan 8.360 nan 0.000 0.449 623 L N 0.691 121.917 121.223 0.005 0.000 2.599 623 L HA -0.031 4.308 4.340 -0.002 0.000 0.230 623 L C 1.841 178.712 176.870 0.002 0.000 1.141 623 L CA 0.447 55.289 54.840 0.004 0.000 0.877 623 L CB -0.075 41.986 42.059 0.003 0.000 1.009 623 L HN 0.095 nan 8.230 nan 0.000 0.447 624 E N 0.242 120.444 120.200 0.004 0.000 2.216 624 E HA 0.014 4.363 4.350 -0.002 0.000 0.192 624 E C 2.298 178.899 176.600 0.003 0.000 0.973 624 E CA 0.726 57.128 56.400 0.003 0.000 0.851 624 E CB 0.119 29.822 29.700 0.005 0.000 0.804 624 E HN 0.434 nan 8.360 nan 0.000 0.477 625 A N 1.366 124.189 122.820 0.004 0.000 1.929 625 A HA 0.038 4.357 4.320 -0.002 0.000 0.216 625 A C 2.301 179.887 177.584 0.003 0.000 1.176 625 A CA 1.282 53.321 52.037 0.004 0.000 0.628 625 A CB -0.349 18.653 19.000 0.004 0.000 0.816 625 A HN 0.242 nan 8.150 nan 0.000 0.444 626 A N -1.380 121.442 122.820 0.003 0.000 2.121 626 A HA 0.355 4.674 4.320 -0.002 0.000 0.218 626 A C 1.772 179.357 177.584 0.002 0.000 1.154 626 A CA 1.368 53.406 52.037 0.003 0.000 0.679 626 A CB -0.994 18.007 19.000 0.003 0.000 0.795 626 A HN 1.940 nan 8.150 nan 0.000 0.458 627 G N -0.580 108.221 108.800 0.002 0.000 2.204 627 G HA2 -0.188 3.771 3.960 -0.002 0.000 0.244 627 G HA3 -0.188 3.771 3.960 -0.002 0.000 0.244 627 G C -0.200 174.701 174.900 0.002 0.000 1.062 627 G CA 0.159 45.260 45.100 0.002 0.000 0.798 627 G HN 0.420 nan 8.290 nan 0.000 0.496 628 K N 1.161 121.561 120.400 0.000 0.000 2.156 628 K HA 0.391 4.710 4.320 -0.002 0.000 0.271 628 K C 0.383 176.978 176.600 -0.008 0.000 0.995 628 K CA -0.548 55.740 56.287 0.001 0.000 0.890 628 K CB 1.641 34.141 32.500 0.001 0.000 1.073 628 K HN 0.508 nan 8.250 nan 0.000 0.454 629 D N 1.241 121.638 120.400 -0.005 0.000 2.360 629 D HA -0.018 4.621 4.640 -0.002 0.000 0.242 629 D C 1.013 177.258 176.300 -0.093 0.000 1.184 629 D CA -0.372 53.605 54.000 -0.039 0.000 0.930 629 D CB 0.592 41.395 40.800 0.006 0.000 1.161 629 D HN 0.511 nan 8.370 nan 0.000 0.447 630 R N 0.116 120.494 120.500 -0.204 0.000 2.200 630 R HA -0.189 4.150 4.340 -0.002 0.000 0.234 630 R C 1.204 177.373 176.300 -0.219 0.000 1.127 630 R CA 1.089 57.056 56.100 -0.221 0.000 0.989 630 R CB -0.733 29.416 30.300 -0.252 0.000 0.869 630 R HN 0.507 nan 8.270 nan 0.000 0.459 631 H N 0.815 119.875 119.070 -0.017 0.000 2.436 631 H HA 0.182 4.737 4.556 -0.002 0.000 0.294 631 H C 2.244 177.538 175.328 -0.057 0.000 1.048 631 H CA 1.206 57.229 56.048 -0.041 0.000 1.353 631 H CB -0.086 29.654 29.762 -0.036 0.000 1.414 631 H HN 0.409 nan 8.280 nan 0.000 0.536 632 A N 1.454 124.313 122.820 0.066 0.000 1.898 632 A HA -0.064 4.255 4.320 -0.002 0.000 0.216 632 A C 2.557 180.138 177.584 -0.004 0.000 1.181 632 A CA 1.022 53.072 52.037 0.022 0.000 0.620 632 A CB -0.649 18.363 19.000 0.019 0.000 0.819 632 A HN 0.261 nan 8.150 nan 0.000 0.442 633 I N -0.969 119.595 120.570 -0.010 0.000 2.286 633 I HA -0.218 3.951 4.170 -0.002 0.000 0.245 633 I C 2.698 178.808 176.117 -0.012 0.000 1.104 633 I CA 1.292 62.587 61.300 -0.008 0.000 1.397 633 I CB -0.502 37.494 38.000 -0.006 0.000 1.072 633 I HN 0.343 nan 8.210 nan 0.000 0.417 634 Q N 1.607 121.394 119.800 -0.022 0.000 2.045 634 Q HA -0.274 4.065 4.340 -0.002 0.000 0.206 634 Q C 2.063 178.016 176.000 -0.078 0.000 0.991 634 Q CA 1.899 57.677 55.803 -0.041 0.000 0.851 634 Q CB -0.309 28.395 28.738 -0.057 0.000 0.911 634 Q HN 0.402 nan 8.270 nan 0.000 0.418 635 E N 0.079 120.223 120.200 -0.094 0.000 2.171 635 E HA -0.181 4.168 4.350 -0.002 0.000 0.197 635 E C 1.691 178.250 176.600 -0.068 0.000 0.997 635 E CA 1.180 57.511 56.400 -0.114 0.000 0.810 635 E CB -0.234 29.414 29.700 -0.086 0.000 0.738 635 E HN 0.441 nan 8.360 nan 0.000 0.467 636 A N 0.751 123.549 122.820 -0.037 0.000 1.826 636 A HA -0.109 4.210 4.320 -0.002 0.000 0.214 636 A C 2.422 180.002 177.584 -0.007 0.000 1.212 636 A CA 1.168 53.194 52.037 -0.017 0.000 0.605 636 A CB -0.961 18.036 19.000 -0.006 0.000 0.861 636 A HN 0.211 nan 8.150 nan 0.000 0.447 637 L N -1.785 119.442 121.223 0.008 0.000 2.034 637 L HA -0.125 4.214 4.340 -0.002 0.000 0.217 637 L C 1.415 178.304 176.870 0.032 0.000 1.077 637 L CA 1.715 56.575 54.840 0.032 0.000 0.769 637 L CB -0.365 41.731 42.059 0.061 0.000 0.890 637 L HN 0.658 nan 8.230 nan 0.000 0.435 638 M N -0.288 119.317 119.600 0.008 0.000 2.331 638 M HA 0.325 4.804 4.480 -0.002 0.000 0.249 638 M C -3.045 173.223 176.300 -0.054 0.000 1.010 638 M CA -1.321 53.982 55.300 0.006 0.000 0.939 638 M CB 2.413 35.050 32.600 0.062 0.000 2.126 638 M HN -0.323 nan 8.290 nan 0.000 0.472 639 P HA 0.406 nan 4.420 nan 0.000 0.288 639 P C -1.959 175.309 177.300 -0.054 0.000 1.267 639 P CA -0.049 62.960 63.100 -0.151 0.000 0.815 639 P CB 0.738 32.373 31.700 -0.108 0.000 0.989 640 Y N -0.994 119.289 120.300 -0.029 0.000 2.524 640 Y HA 0.794 5.343 4.550 -0.001 0.000 0.344 640 Y C -0.212 175.719 175.900 0.051 0.000 1.012 640 Y CA -2.190 55.904 58.100 -0.010 0.000 1.068 640 Y CB 0.732 39.173 38.460 -0.031 0.000 1.249 640 Y HN 0.219 nan 8.280 nan 0.000 0.468 641 E N 1.898 122.343 120.200 0.409 0.000 2.204 641 E HA 0.690 5.039 4.350 -0.002 0.000 0.276 641 E C -1.643 175.260 176.600 0.504 0.000 0.974 641 E CA -0.418 56.237 56.400 0.425 0.000 0.815 641 E CB 1.063 31.010 29.700 0.412 0.000 1.119 641 E HN 0.801 nan 8.360 nan 0.000 0.393 642 L N 4.082 125.557 121.223 0.419 0.000 2.359 642 L HA 0.611 4.950 4.340 -0.002 0.000 0.256 642 L C -2.201 174.865 176.870 0.327 0.000 1.026 642 L CA -2.356 52.692 54.840 0.346 0.000 0.828 642 L CB 2.202 44.426 42.059 0.275 0.000 1.406 642 L HN 0.516 nan 8.230 nan 0.000 0.413 643 P HA 0.237 nan 4.420 nan 0.000 0.276 643 P C -0.010 177.361 177.300 0.117 0.000 1.244 643 P CA -0.282 62.948 63.100 0.217 0.000 0.801 643 P CB 1.013 32.763 31.700 0.082 0.000 1.006 644 A N 2.376 125.236 122.820 0.066 0.000 1.849 644 A HA -0.274 4.045 4.320 -0.002 0.000 0.217 644 A C 1.767 179.292 177.584 -0.098 0.000 1.202 644 A CA 1.995 54.032 52.037 0.001 0.000 0.629 644 A CB -1.384 17.613 19.000 -0.004 0.000 0.834 644 A HN 0.594 nan 8.150 nan 0.000 0.447 645 K N -1.436 118.809 120.400 -0.259 0.000 2.144 645 K HA -0.214 4.105 4.320 -0.002 0.000 0.209 645 K C 0.634 176.942 176.600 -0.486 0.000 1.047 645 K CA 1.960 57.955 56.287 -0.488 0.000 0.927 645 K CB -0.430 31.547 32.500 -0.872 0.000 0.716 645 K HN 0.760 nan 8.250 nan 0.000 0.454 646 Y N 0.332 120.636 120.300 0.007 0.000 2.756 646 Y HA 0.205 4.753 4.550 -0.002 0.000 0.300 646 Y C 1.382 177.292 175.900 0.017 0.000 1.113 646 Y CA -0.690 57.409 58.100 -0.002 0.000 1.291 646 Y CB 0.399 38.849 38.460 -0.016 0.000 1.175 646 Y HN -0.092 nan 8.280 nan 0.000 0.534 647 K N 1.182 121.639 120.400 0.096 0.000 2.029 647 K HA 0.151 4.470 4.320 -0.002 0.000 0.205 647 K C 1.263 177.896 176.600 0.055 0.000 1.042 647 K CA 0.599 56.938 56.287 0.088 0.000 0.949 647 K CB -0.415 32.119 32.500 0.057 0.000 0.740 647 K HN 0.288 nan 8.250 nan 0.000 0.442 648 A N 2.751 125.585 122.820 0.023 0.000 2.632 648 A HA -0.129 4.190 4.320 -0.002 0.000 0.229 648 A C 0.087 177.665 177.584 -0.010 0.000 1.047 648 A CA 0.585 52.619 52.037 -0.004 0.000 0.754 648 A CB -0.064 18.931 19.000 -0.008 0.000 0.969 648 A HN 0.257 nan 8.150 nan 0.000 0.509 649 R N 1.537 122.007 120.500 -0.050 0.000 2.490 649 R HA 0.148 4.487 4.340 -0.002 0.000 0.278 649 R C -0.551 175.727 176.300 -0.037 0.000 1.069 649 R CA -0.674 55.386 56.100 -0.067 0.000 1.080 649 R CB 0.429 30.626 30.300 -0.172 0.000 1.030 649 R HN 0.780 nan 8.270 nan 0.000 0.491 650 N N 3.077 121.762 118.700 -0.024 0.000 2.399 650 N HA -0.051 4.688 4.740 -0.002 0.000 0.259 650 N C -0.143 175.359 175.510 -0.014 0.000 1.160 650 N CA 0.161 53.197 53.050 -0.022 0.000 0.946 650 N CB 0.742 39.210 38.487 -0.032 0.000 1.156 650 N HN 0.545 nan 8.380 nan 0.000 0.489 651 E N 3.253 123.443 120.200 -0.017 0.000 2.415 651 E HA -0.014 4.335 4.350 -0.002 0.000 0.260 651 E C -0.367 176.227 176.600 -0.010 0.000 1.016 651 E CA 0.153 56.547 56.400 -0.010 0.000 0.924 651 E CB 0.632 30.325 29.700 -0.013 0.000 0.961 651 E HN 0.359 nan 8.360 nan 0.000 0.459 652 R N 2.695 123.197 120.500 0.003 0.000 2.797 652 R HA 0.327 4.666 4.340 -0.002 0.000 0.251 652 R C -0.456 175.849 176.300 0.010 0.000 1.107 652 R CA -1.116 54.985 56.100 0.001 0.000 1.084 652 R CB 0.661 30.968 30.300 0.010 0.000 1.205 652 R HN 0.437 nan 8.270 nan 0.000 0.515 653 L N 1.519 122.751 121.223 0.014 0.000 2.485 653 L HA 0.231 4.570 4.340 -0.002 0.000 0.279 653 L C -0.026 176.878 176.870 0.057 0.000 1.124 653 L CA 1.118 55.983 54.840 0.041 0.000 0.888 653 L CB 0.112 42.200 42.059 0.048 0.000 1.217 653 L HN 0.808 nan 8.230 nan 0.000 0.464 654 G N 3.707 112.531 108.800 0.040 0.000 2.858 654 G HA2 -0.127 3.832 3.960 -0.002 0.000 0.266 654 G HA3 -0.127 3.832 3.960 -0.002 0.000 0.266 654 G C -0.683 174.224 174.900 0.012 0.000 1.023 654 G CA -0.242 44.869 45.100 0.018 0.000 1.172 654 G HN 0.666 nan 8.290 nan 0.000 0.523 655 D N 0.000 120.403 120.400 0.005 0.000 6.856 655 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 655 D CA 0.000 54.006 54.000 0.009 0.000 0.868 655 D CB 0.000 40.810 40.800 0.018 0.000 0.688 655 D HN 0.000 nan 8.370 nan 0.000 0.683